(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride

C78H60Cl7F3N12O10S3 — CID 158721448

IUPAC(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride
SMILESCS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc2cc(Cl)cnc12.CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc2cc(Cl)cnc12.CS(=O)(=O)c1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.Cl.NCc1cc2c(Cl)c[nH]c2cc1F
InChIInChI=1S/2C26H19Cl2FN4O3S.C17H13ClN2O4S.C9H8ClFN2.ClH/c2*1-37(35,36)24-6-14(4-16-7-18(27)12-32-25(16)24)5-19-8-15(2-3-30-19)26(34)33-11-17-9-20-21(28)13-31-23(20)10-22(17)29;1-25(23,24)15-6-10(4-12-7-13(18)9-20-16(12)15)5-14-8-11(17(21)22)2-3-19-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;/h2*2-4,6-10,12-13,31H,5,11H2,1H3,(H,33,34);2-4,6-9H,5H2,1H3,(H,21,22);1-2,4,13H,3,12H2;1H
InChIKeyUVEIGOPVIQBUNW-UHFFFAOYSA-N
MW1726.78 g/mol
LogP16.78
Rot. Bonds17

About (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride (PubChem CID 158721448) has the molecular formula C78H60Cl7F3N12O10S3 and a molecular weight of 1726.78 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-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;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-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride
PubChem CID158721448
Molecular FormulaC78H60Cl7F3N12O10S3
Molecular Weight1726.78 g/mol
Exact Mass1722.15
IUPAC Name(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride
SMILESCS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc2cc(Cl)cnc12.CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc2cc(Cl)cnc12.CS(=O)(=O)c1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.Cl.NCc1cc2c(Cl)c[nH]c2cc1F
InChIInChI=1S/2C26H19Cl2FN4O3S.C17H13ClN2O4S.C9H8ClFN2.ClH/c2*1-37(35,36)24-6-14(4-16-7-18(27)12-32-25(16)24)5-19-8-15(2-3-30-19)26(34)33-11-17-9-20-21(28)13-31-23(20)10-22(17)29;1-25(23,24)15-6-10(4-12-7-13(18)9-20-16(12)15)5-14-8-11(17(21)22)2-3-19-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;/h2*2-4,6-10,12-13,31H,5,11H2,1H3,(H,33,34);2-4,6-9H,5H2,1H3,(H,21,22);1-2,4,13H,3,12H2;1H
InChIKeyUVEIGOPVIQBUNW-UHFFFAOYSA-N
XLogP16.78
TPSA348.65 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001726.78
LogP ≤ 516.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride with MolForge

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Related Compounds

2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
CID 145222408
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
5-(aminomethyl)-4,6-dimethylpyridin-2-amine;bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride
CID 157169869
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 157337914
(6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 157400454
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 157405941
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;methane
CID 157586769
bis(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 157727281

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-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;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-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride (CID 158721448) is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;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-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;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-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride is CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc2cc(Cl)cnc12.CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc2cc(Cl)cnc12.CS(=O)(=O)c1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.Cl.NCc1cc2c(Cl)c[nH]c2cc1F.
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-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride?
The InChIKey is UVEIGOPVIQBUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H19Cl2FN4O3S.C17H13ClN2O4S.C9H8ClFN2.ClH/c2*1-37(35,36)24-6-14(4-16-7-18(27)12-32-25(16)24)5-19-8-15(2-3-30-19)26(34)33-11-17-9-20-21(28)13-31-23(20)10-22(17)29;1-25(23,24)15-6-10(4-12-7-13(18)9-20-16(12)15)5-14-8-11(17(21)22)2-3-19-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;/h2*2-4,6-10,12-13,31H,5,11H2,1H3,(H,33,34);2-4,6-9H,5H2,1H3,(H,21,22);1-2,4,13H,3,12H2;1H.
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-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride?
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride has a molecular weight of 1726.78 g/mol, XLogP of 16.78, 17 rotatable bonds, 7 hydrogen bond donors, and 16 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-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 158721448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).