N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone)

C100H81N13O19 — CID 160873705

IUPACN-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone)
SMILESCC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.CC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.CC(=O)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C.CC(C)CC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.CNC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.COC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C19H18N2O3.C17H14N2O3.C16H13N3O3.C16H12N2O4.2C16H12N2O3/c1-12(2)10-17(22)19-18(13-6-4-3-5-7-13)15-11-14(21(23)24)8-9-16(15)20-19;1-11(20)17-16(12-6-4-3-5-7-12)14-10-13(19(21)22)8-9-15(14)18(17)2;1-17-16(20)15-14(10-5-3-2-4-6-10)12-9-11(19(21)22)7-8-13(12)18-15;1-22-16(19)15-14(10-5-3-2-4-6-10)12-9-11(18(20)21)7-8-13(12)17-15;2*1-10(19)16-15(11-5-3-2-4-6-11)13-9-12(18(20)21)7-8-14(13)17-16/h3-9,11-12,20H,10H2,1-2H3;3-10H,1-2H3;2-9,18H,1H3,(H,17,20);2-9,17H,1H3;2*2-9,17H,1H3
InChIKeySMCHBCXCEGBPPU-UHFFFAOYSA-N
MW1768.82 g/mol
LogP23.45
Rot. Bonds20

About N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone)

N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone) (PubChem CID 160873705) has the molecular formula C100H81N13O19 and a molecular weight of 1768.82 g/mol. Its IUPAC name is N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone).

Molecular Properties

Compound NameN-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone)
PubChem CID160873705
Molecular FormulaC100H81N13O19
Molecular Weight1768.82 g/mol
Exact Mass1767.58
IUPAC NameN-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone)
SMILESCC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.CC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.CC(=O)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C.CC(C)CC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.CNC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.COC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C19H18N2O3.C17H14N2O3.C16H13N3O3.C16H12N2O4.2C16H12N2O3/c1-12(2)10-17(22)19-18(13-6-4-3-5-7-13)15-11-14(21(23)24)8-9-16(15)20-19;1-11(20)17-16(12-6-4-3-5-7-12)14-10-13(19(21)22)8-9-15(14)18(17)2;1-17-16(20)15-14(10-5-3-2-4-6-10)12-9-11(19(21)22)7-8-13(12)18-15;1-22-16(19)15-14(10-5-3-2-4-6-10)12-9-11(18(20)21)7-8-13(12)17-15;2*1-10(19)16-15(11-5-3-2-4-6-11)13-9-12(18(20)21)7-8-14(13)17-16/h3-9,11-12,20H,10H2,1-2H3;3-10H,1-2H3;2-9,18H,1H3,(H,17,20);2-9,17H,1H3;2*2-9,17H,1H3
InChIKeySMCHBCXCEGBPPU-UHFFFAOYSA-N
XLogP23.45
TPSA466.40 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001768.82
LogP ≤ 523.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone) with MolForge

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Related Compounds

methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 9807453
methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 10650207
methyl (1R,12S)-10-(5-nitro-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888262
CDPI-trimer methyl ester
CID 356692
2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 68636202
ethyl 5-fluoro-7-nitro-1H-indole-2-carboxylate;5-fluoro-7-nitro-1H-indole;5-fluoro-7-nitro-1H-indole-2-carboxylic acid;4-(5-fluoro-7-nitro-1H-indol-3-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one;3-(5-fluoro-7-nitro-1H-indol-3-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid;3-(5-fluoro-7-nitro-1H-indol-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 124016828
Dimethyl 3,3'-[(4-nitrophenyl)methylene]bis(1H-indole-2-carboxylate) ethanol hemisolvate
CID 168307238
methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 10394954
methyl 6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 10483430
methyl 5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5lambda5-arsaspiro[4.4]nonan-5-yl)-6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 11949825
2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 20605773
tert-butyl 4-[[2-[(2-methoxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indol-5-yl]carbamoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 21708977

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone)?
The IUPAC name of N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone) (CID 160873705) is N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone).
What is the SMILES notation for N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone)?
The canonical SMILES for N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone) is CC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.CC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.CC(=O)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C.CC(C)CC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.CNC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.COC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.
What is the InChIKey of N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone)?
The InChIKey is SMCHBCXCEGBPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.C17H14N2O3.C16H13N3O3.C16H12N2O4.2C16H12N2O3/c1-12(2)10-17(22)19-18(13-6-4-3-5-7-13)15-11-14(21(23)24)8-9-16(15)20-19;1-11(20)17-16(12-6-4-3-5-7-12)14-10-13(19(21)22)8-9-15(14)18(17)2;1-17-16(20)15-14(10-5-3-2-4-6-10)12-9-11(19(21)22)7-8-13(12)18-15;1-22-16(19)15-14(10-5-3-2-4-6-10)12-9-11(18(20)21)7-8-13(12)17-15;2*1-10(19)16-15(11-5-3-2-4-6-11)13-9-12(18(20)21)7-8-14(13)17-16/h3-9,11-12,20H,10H2,1-2H3;3-10H,1-2H3;2-9,18H,1H3,(H,17,20);2-9,17H,1H3;2*2-9,17H,1H3.
What are the key properties of N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone)?
N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone) has a molecular weight of 1768.82 g/mol, XLogP of 23.45, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-3-phenyl-1H-indole-2-carboxamide;methyl 5-nitro-3-phenyl-1H-indole-2-carboxylate;3-methyl-1-(5-nitro-3-phenyl-1H-indol-2-yl)butan-1-one;1-(1-methyl-5-nitro-3-phenylindol-2-yl)ethanone;bis(1-(5-nitro-3-phenyl-1H-indol-2-yl)ethanone) is sourced from PubChem (CID 160873705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).