(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride

C77H61Cl7F4N12O7 — CID 159647089

IUPAC(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride
SMILESC.Cl.NCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(O)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.[2H]CF
InChIInChI=1S/2C25H17Cl2FN4O2.C16H11ClN2O3.C9H8ClFN2.CH3F.CH4.ClH/c2*26-18-2-1-14-8-24(33)32(12-17(14)5-18)13-19-6-15(3-4-29-19)25(34)31-10-16-7-20-21(27)11-30-23(20)9-22(16)28;17-13-2-1-10-7-15(20)19(8-12(10)5-13)9-14-6-11(16(21)22)3-4-18-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;1-2;;/h2*1-9,11-12,30H,10,13H2,(H,31,34);1-8H,9H2,(H,21,22);1-2,4,13H,3,12H2;1H3;1H4;1H/i;;;;1D;;
InChIKeyDMYONEGHRXIGNL-VOEPQHRLSA-N
MW1591.58 g/mol
LogP17.46
Rot. Bonds14

About (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride (PubChem CID 159647089) has the molecular formula C77H61Cl7F4N12O7 and a molecular weight of 1591.58 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride
PubChem CID159647089
Molecular FormulaC77H61Cl7F4N12O7
Molecular Weight1591.58 g/mol
Exact Mass1587.26
IUPAC Name(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride
SMILESC.Cl.NCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(O)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.[2H]CF
InChIInChI=1S/2C25H17Cl2FN4O2.C16H11ClN2O3.C9H8ClFN2.CH3F.CH4.ClH/c2*26-18-2-1-14-8-24(33)32(12-17(14)5-18)13-19-6-15(3-4-29-19)25(34)31-10-16-7-20-21(27)11-30-23(20)9-22(16)28;17-13-2-1-10-7-15(20)19(8-12(10)5-13)9-14-6-11(16(21)22)3-4-18-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;1-2;;/h2*1-9,11-12,30H,10,13H2,(H,31,34);1-8H,9H2,(H,21,22);1-2,4,13H,3,12H2;1H3;1H4;1H/i;;;;1D;;
InChIKeyDMYONEGHRXIGNL-VOEPQHRLSA-N
XLogP17.46
TPSA273.56 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001591.58
LogP ≤ 517.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3,5-Dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate
CID 157104163
CID 160338613
CID 160338613
benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole
CID 67701830
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
CID 67812997
3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
CID 67816337
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
CID 67817459
2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride
CID 157051368
(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
CID 157090696
bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-6-methyl-1H-indol-5-yl)methanamine
CID 157126740
(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 157143690
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 157154634
bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride
CID 157156393

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride?
The IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride (CID 159647089) is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride.
What is the SMILES notation for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride?
The canonical SMILES for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride is C.Cl.NCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(O)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.[2H]CF.
What is the InChIKey of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride?
The InChIKey is DMYONEGHRXIGNL-VOEPQHRLSA-N. The full InChI is InChI=1S/2C25H17Cl2FN4O2.C16H11ClN2O3.C9H8ClFN2.CH3F.CH4.ClH/c2*26-18-2-1-14-8-24(33)32(12-17(14)5-18)13-19-6-15(3-4-29-19)25(34)31-10-16-7-20-21(27)11-30-23(20)9-22(16)28;17-13-2-1-10-7-15(20)19(8-12(10)5-13)9-14-6-11(16(21)22)3-4-18-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;1-2;;/h2*1-9,11-12,30H,10,13H2,(H,31,34);1-8H,9H2,(H,21,22);1-2,4,13H,3,12H2;1H3;1H4;1H/i;;;;1D;;.
What are the key properties of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride?
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride has a molecular weight of 1591.58 g/mol, XLogP of 17.46, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride is sourced from PubChem (CID 159647089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).