acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine

C101H104F4N14O17S2 — CID 159549429

IUPACacetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine
SMILESCC(=O)OC(=O)C(F)(F)F.CCCN.CCCNC(=O)c1c[nH]c2c(O)cccc12.CCCNC(=O)c1c[nH]c2c(OCc3ccccc3)cccc12.COc1cc(C#N)c(N=C=S)cc1OC.COc1cc2nc(=S)n(CCNC(=O)c3c[nH]c4c(O)cccc34)c(N)c2cc1OC.O=C(O)c1c[nH]c2c(OCc3ccccc3)cccc12.[2H]CF.c1ccc(COc2cccc3cc[nH]c23)cc1
InChIInChI=1S/C21H21N5O4S.C19H20N2O2.C16H13NO3.C15H13NO.C12H14N2O2.C10H8N2O2S.C4H3F3O3.C3H9N.CH3F/c1-29-16-8-12-14(9-17(16)30-2)25-21(31)26(19(12)22)7-6-23-20(28)13-10-24-18-11(13)4-3-5-15(18)27;1-2-11-20-19(22)16-12-21-18-15(16)9-6-10-17(18)23-13-14-7-4-3-5-8-14;18-16(19)13-9-17-15-12(13)7-4-8-14(15)20-10-11-5-2-1-3-6-11;1-2-5-12(6-3-1)11-17-14-8-4-7-13-9-10-16-15(13)14;1-2-6-13-12(16)9-7-14-11-8(9)4-3-5-10(11)15;1-13-9-3-7(5-11)8(12-6-15)4-10(9)14-2;1-2(8)10-3(9)4(5,6)7;1-2-3-4;1-2/h3-5,8-10,24,27H,6-7,22H2,1-2H3,(H,23,28);3-10,12,21H,2,11,13H2,1H3,(H,20,22);1-9,17H,10H2,(H,18,19);1-10,16H,11H2;3-5,7,14-15H,2,6H2,1H3,(H,13,16);3-4H,1-2H3;1H3;2-4H2,1H3;1H3/i;;;;;;;;1D
InChIKeyHHKHNOWTNGJXOV-HDXUJGPXSA-N
MW1927.16 g/mol
LogP19.96
Rot. Bonds26

About acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine

acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine (PubChem CID 159549429) has the molecular formula C101H104F4N14O17S2 and a molecular weight of 1927.16 g/mol. Its IUPAC name is acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine.

Molecular Properties

Compound Nameacetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine
PubChem CID159549429
Molecular FormulaC101H104F4N14O17S2
Molecular Weight1927.16 g/mol
Exact Mass1925.71
IUPAC Nameacetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine
SMILESCC(=O)OC(=O)C(F)(F)F.CCCN.CCCNC(=O)c1c[nH]c2c(O)cccc12.CCCNC(=O)c1c[nH]c2c(OCc3ccccc3)cccc12.COc1cc(C#N)c(N=C=S)cc1OC.COc1cc2nc(=S)n(CCNC(=O)c3c[nH]c4c(O)cccc34)c(N)c2cc1OC.O=C(O)c1c[nH]c2c(OCc3ccccc3)cccc12.[2H]CF.c1ccc(COc2cccc3cc[nH]c23)cc1
InChIInChI=1S/C21H21N5O4S.C19H20N2O2.C16H13NO3.C15H13NO.C12H14N2O2.C10H8N2O2S.C4H3F3O3.C3H9N.CH3F/c1-29-16-8-12-14(9-17(16)30-2)25-21(31)26(19(12)22)7-6-23-20(28)13-10-24-18-11(13)4-3-5-15(18)27;1-2-11-20-19(22)16-12-21-18-15(16)9-6-10-17(18)23-13-14-7-4-3-5-8-14;18-16(19)13-9-17-15-12(13)7-4-8-14(15)20-10-11-5-2-1-3-6-11;1-2-5-12(6-3-1)11-17-14-8-4-7-13-9-10-16-15(13)14;1-2-6-13-12(16)9-7-14-11-8(9)4-3-5-10(11)15;1-13-9-3-7(5-11)8(12-6-15)4-10(9)14-2;1-2(8)10-3(9)4(5,6)7;1-2-3-4;1-2/h3-5,8-10,24,27H,6-7,22H2,1-2H3,(H,23,28);3-10,12,21H,2,11,13H2,1H3,(H,20,22);1-9,17H,10H2,(H,18,19);1-10,16H,11H2;3-5,7,14-15H,2,6H2,1H3,(H,13,16);3-4H,1-2H3;1H3;2-4H2,1H3;1H3/i;;;;;;;;1D
InChIKeyHHKHNOWTNGJXOV-HDXUJGPXSA-N
XLogP19.96
TPSA458.00 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001927.16
LogP ≤ 519.96
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine with MolForge

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Related Compounds

1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide
CID 135140894
N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide
CID 135142531
2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide
CID 135142497
N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 135142614
N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 86906316
N-[2-(7-phenylmethoxy-1H-indol-3-yl)ethyl]acetamide
CID 563604
2-amino-N-ethyl-3-methoxy-4-phenylmethoxybenzamide
CID 154973812
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 55975456
[4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate
CID 140549603
6-(2-aminoethylcarbamoyl)-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylic acid
CID 137191324
N-benzyl-3-[(2R)-8,9-dimethoxy-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
CID 136727572

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine?
The IUPAC name of acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine (CID 159549429) is acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine.
What is the SMILES notation for acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine?
The canonical SMILES for acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine is CC(=O)OC(=O)C(F)(F)F.CCCN.CCCNC(=O)c1c[nH]c2c(O)cccc12.CCCNC(=O)c1c[nH]c2c(OCc3ccccc3)cccc12.COc1cc(C#N)c(N=C=S)cc1OC.COc1cc2nc(=S)n(CCNC(=O)c3c[nH]c4c(O)cccc34)c(N)c2cc1OC.O=C(O)c1c[nH]c2c(OCc3ccccc3)cccc12.[2H]CF.c1ccc(COc2cccc3cc[nH]c23)cc1.
What is the InChIKey of acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine?
The InChIKey is HHKHNOWTNGJXOV-HDXUJGPXSA-N. The full InChI is InChI=1S/C21H21N5O4S.C19H20N2O2.C16H13NO3.C15H13NO.C12H14N2O2.C10H8N2O2S.C4H3F3O3.C3H9N.CH3F/c1-29-16-8-12-14(9-17(16)30-2)25-21(31)26(19(12)22)7-6-23-20(28)13-10-24-18-11(13)4-3-5-15(18)27;1-2-11-20-19(22)16-12-21-18-15(16)9-6-10-17(18)23-13-14-7-4-3-5-8-14;18-16(19)13-9-17-15-12(13)7-4-8-14(15)20-10-11-5-2-1-3-6-11;1-2-5-12(6-3-1)11-17-14-8-4-7-13-9-10-16-15(13)14;1-2-6-13-12(16)9-7-14-11-8(9)4-3-5-10(11)15;1-13-9-3-7(5-11)8(12-6-15)4-10(9)14-2;1-2(8)10-3(9)4(5,6)7;1-2-3-4;1-2/h3-5,8-10,24,27H,6-7,22H2,1-2H3,(H,23,28);3-10,12,21H,2,11,13H2,1H3,(H,20,22);1-9,17H,10H2,(H,18,19);1-10,16H,11H2;3-5,7,14-15H,2,6H2,1H3,(H,13,16);3-4H,1-2H3;1H3;2-4H2,1H3;1H3/i;;;;;;;;1D.
What are the key properties of acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine?
acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine has a molecular weight of 1927.16 g/mol, XLogP of 19.96, 26 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2,2-trifluoroacetate;N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-7-hydroxy-1H-indole-3-carboxamide;deuterio(fluoro)methane;7-hydroxy-N-propyl-1H-indole-3-carboxamide;2-isothiocyanato-4,5-dimethoxybenzonitrile;7-phenylmethoxy-1H-indole;7-phenylmethoxy-1H-indole-3-carboxylic acid;7-phenylmethoxy-N-propyl-1H-indole-3-carboxamide;propan-1-amine is sourced from PubChem (CID 159549429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).