(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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

C56H52Cl2F2N8O7S2 — CID 159300499

IUPAC(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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
SMILESC.COC(=O)c1ccnc(Cc2cc(S(C)(=O)=O)c3ncc(C)cc3c2)c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.NCc1cc2c(Cl)c[nH]c2cc1F
InChIInChI=1S/C27H22ClFN4O3S.C19H18N2O4S.C9H8ClFN2.CH4/c1-15-5-18-6-16(8-25(37(2,35)36)26(18)32-12-15)7-20-9-17(3-4-30-20)27(34)33-13-19-10-21-22(28)14-31-24(21)11-23(19)29;1-12-6-15-7-13(9-17(26(3,23)24)18(15)21-11-12)8-16-10-14(4-5-20-16)19(22)25-2;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;/h3-6,8-12,14,31H,7,13H2,1-2H3,(H,33,34);4-7,9-11H,8H2,1-3H3;1-2,4,13H,3,12H2;1H4
InChIKeyLBGQESXYEPWSSK-UHFFFAOYSA-N
MW1122.12 g/mol
LogP10.91
Rot. Bonds11

About (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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 (PubChem CID 159300499) has the molecular formula C56H52Cl2F2N8O7S2 and a molecular weight of 1122.12 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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
PubChem CID159300499
Molecular FormulaC56H52Cl2F2N8O7S2
Molecular Weight1122.12 g/mol
Exact Mass1120.27
IUPAC Name(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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
SMILESC.COC(=O)c1ccnc(Cc2cc(S(C)(=O)=O)c3ncc(C)cc3c2)c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.NCc1cc2c(Cl)c[nH]c2cc1F
InChIInChI=1S/C27H22ClFN4O3S.C19H18N2O4S.C9H8ClFN2.CH4/c1-15-5-18-6-16(8-25(37(2,35)36)26(18)32-12-15)7-20-9-17(3-4-30-20)27(34)33-13-19-10-21-22(28)14-31-24(21)11-23(19)29;1-12-6-15-7-13(9-17(26(3,23)24)18(15)21-11-12)8-16-10-14(4-5-20-16)19(22)25-2;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;/h3-6,8-12,14,31H,7,13H2,1-2H3,(H,33,34);4-7,9-11H,8H2,1-3H3;1-2,4,13H,3,12H2;1H4
InChIKeyLBGQESXYEPWSSK-UHFFFAOYSA-N
XLogP10.91
TPSA232.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.12
LogP ≤ 510.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10023557, Example 68
CID 118212213
US10023557, Example 21
CID 118213012
US10023557, Example 17
CID 118213042
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118212603
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118212770
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213145
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213172
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-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
(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-4-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride
CID 157880813

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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?
The IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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 159300499) is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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.
What is the SMILES notation for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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?
The canonical SMILES for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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 is C.COC(=O)c1ccnc(Cc2cc(S(C)(=O)=O)c3ncc(C)cc3c2)c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.NCc1cc2c(Cl)c[nH]c2cc1F.
What is the InChIKey of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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?
The InChIKey is LBGQESXYEPWSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O3S.C19H18N2O4S.C9H8ClFN2.CH4/c1-15-5-18-6-16(8-25(37(2,35)36)26(18)32-12-15)7-20-9-17(3-4-30-20)27(34)33-13-19-10-21-22(28)14-31-24(21)11-23(19)29;1-12-6-15-7-13(9-17(26(3,23)24)18(15)21-11-12)8-16-10-14(4-5-20-16)19(22)25-2;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;/h3-6,8-12,14,31H,7,13H2,1-2H3,(H,33,34);4-7,9-11H,8H2,1-3H3;1-2,4,13H,3,12H2;1H4.
What are the key properties of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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?
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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 has a molecular weight of 1122.12 g/mol, XLogP of 10.91, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-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 is sourced from PubChem (CID 159300499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).