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

C75H55Cl4F3N12O4 — CID 159920362

IUPAC(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
SMILESNCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2cc[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1cc2cc[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/2C25H18ClFN4O.C16H11ClN2O2.C9H8ClFN2/c2*26-20-10-18-7-15(1-2-23(18)30-14-20)8-21-11-17(4-5-28-21)25(32)31-13-19-9-16-3-6-29-24(16)12-22(19)27;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h2*1-7,9-12,14,29H,8,13H2,(H,31,32);1-5,7-9H,6H2,(H,20,21);1-2,4,13H,3,12H2
InChIKeyNYHWYLYHXFNLHD-UHFFFAOYSA-N
MW1387.15 g/mol
LogP16.84
Rot. Bonds14

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

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid (PubChem CID 159920362) has the molecular formula C75H55Cl4F3N12O4 and a molecular weight of 1387.15 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
PubChem CID159920362
Molecular FormulaC75H55Cl4F3N12O4
Molecular Weight1387.15 g/mol
Exact Mass1384.32
IUPAC Name(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
SMILESNCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2cc[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1cc2cc[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/2C25H18ClFN4O.C16H11ClN2O2.C9H8ClFN2/c2*26-20-10-18-7-15(1-2-23(18)30-14-20)8-21-11-17(4-5-28-21)25(32)31-13-19-9-16-3-6-29-24(16)12-22(19)27;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h2*1-7,9-12,14,29H,8,13H2,(H,31,32);1-5,7-9H,6H2,(H,20,21);1-2,4,13H,3,12H2
InChIKeyNYHWYLYHXFNLHD-UHFFFAOYSA-N
XLogP16.84
TPSA246.23 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.15
LogP ≤ 516.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US10023557, Example 314
CID 124182080
US10023557, Example 222
CID 124182922
US10023557, Example 221
CID 124183146
US10023557, Example 315
CID 124183344
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;5-(4-benzylpiperidine-1-carbonyl)-N-methylidene-1H-indole-3-carboxamide;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 91147509
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide
CID 154505227
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 157792691
5-(aminomethyl)-6-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[[6-amino-2-methyl-4-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane
CID 158440791
5-(aminomethyl)-6-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[[6-amino-2-methyl-4-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane
CID 159581838
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
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

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid?
The IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid (CID 159920362) is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid is NCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2cc[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1cc2cc[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.
What is the InChIKey of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid?
The InChIKey is NYHWYLYHXFNLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H18ClFN4O.C16H11ClN2O2.C9H8ClFN2/c2*26-20-10-18-7-15(1-2-23(18)30-14-20)8-21-11-17(4-5-28-21)25(32)31-13-19-9-16-3-6-29-24(16)12-22(19)27;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h2*1-7,9-12,14,29H,8,13H2,(H,31,32);1-5,7-9H,6H2,(H,20,21);1-2,4,13H,3,12H2.
What are the key properties of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid?
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid has a molecular weight of 1387.15 g/mol, XLogP of 16.84, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159920362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).