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

C76H53Cl6F5N12O4 — CID 157126740

IUPACbis(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
SMILESCc1cc2[nH]cc(Cl)c2cc1CN.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/2C25H16Cl2F2N4O.C16H10ClFN2O2.C10H11ClN2/c2*26-17-6-15-3-13(5-22(29)24(15)32-11-17)4-18-7-14(1-2-30-18)25(34)33-10-16-8-19-20(27)12-31-23(19)9-21(16)28;17-12-6-11-3-9(5-14(18)15(11)20-8-12)4-13-7-10(16(21)22)1-2-19-13;1-6-2-10-8(3-7(6)4-12)9(11)5-13-10/h2*1-3,5-9,11-12,31H,4,10H2,(H,33,34);1-3,5-8H,4H2,(H,21,22);2-3,5,13H,4,12H2,1H3
InChIKeyAIOZSDYEHQCUJS-UHFFFAOYSA-N
MW1506.05 g/mol
LogP18.73
Rot. Bonds14

About 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

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 (PubChem CID 157126740) has the molecular formula C76H53Cl6F5N12O4 and a molecular weight of 1506.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID157126740
Molecular FormulaC76H53Cl6F5N12O4
Molecular Weight1506.05 g/mol
Exact Mass1502.24
IUPAC Namebis(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
SMILESCc1cc2[nH]cc(Cl)c2cc1CN.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/2C25H16Cl2F2N4O.C16H10ClFN2O2.C10H11ClN2/c2*26-17-6-15-3-13(5-22(29)24(15)32-11-17)4-18-7-14(1-2-30-18)25(34)33-10-16-8-19-20(27)12-31-23(19)9-21(16)28;17-12-6-11-3-9(5-14(18)15(11)20-8-12)4-13-7-10(16(21)22)1-2-19-13;1-6-2-10-8(3-7(6)4-12)9(11)5-13-10/h2*1-3,5-9,11-12,31H,4,10H2,(H,33,34);1-3,5-8H,4H2,(H,21,22);2-3,5,13H,4,12H2,1H3
InChIKeyAIOZSDYEHQCUJS-UHFFFAOYSA-N
XLogP18.73
TPSA246.23 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.05
LogP ≤ 518.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

US10023557, Example 222
CID 124182922
US10023557, Example 221
CID 124183146
(4-butylphenyl)-[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]methanone;[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid
CID 88413067
8-chloro-2-(4,5-dimethyl-3H-inden-1-yl)quinoline;8-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)quinoline;2-(5-fluoro-6-methyl-1H-indol-3-yl)-N-methylquinoline-5-carboxamide;2-(5-fluoro-7-methyl-1H-indol-3-yl)quinoline;2-(4-methyl-3H-inden-1-yl)-5-(trifluoromethyl)quinoline;N-methyl-2-(7-methyl-1H-indol-3-yl)quinoline-5-carboxamide;6-methyl-2-(4,5,6-trifluoro-3H-inden-1-yl)quinoline
CID 158642278
N-methyl-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide;9-[(6-methyl-3-pyridinyl)methyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(2-oxopyrrolidin-1-yl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
CID 159970911
2-(4-chloro-7-methyl-1H-indol-3-yl)quinoline;5-fluoro-2-(6-fluoro-5-methyl-3H-inden-1-yl)quinoline;8-fluoro-2-(3H-inden-1-yl)quinoline;8-fluoro-2-(4-methyl-3H-inden-1-yl)quinoline;2-(6-fluoro-5-methyl-3H-inden-1-yl)-8-(trifluoromethyl)quinoline;3-(1H-indazol-3-yl)quinoline;1-[2-(3H-inden-1-yl)quinolin-5-yl]propan-1-one;[2-(4-methyl-3H-inden-1-yl)quinolin-5-yl]methanol;2-(5-methyl-1H-indol-3-yl)quinoline
CID 160272022
8-chloro-2-(4,5-dimethyl-3H-inden-1-yl)quinoline;8-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)quinoline;2-(5-fluoro-6-methyl-1H-indol-3-yl)-N-methylquinoline-5-carboxamide;2-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)quinoline;7-methyl-2-(7-methyl-1H-indol-3-yl)quinoline;6-methyl-2-(4,5,6-trifluoro-3H-inden-1-yl)quinoline
CID 160976820
3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid
CID 161126877
8-chloro-2-(4,5-dimethyl-3H-inden-1-yl)quinoline;2-(5,7-dimethyl-1H-indol-3-yl)-N-methylquinoline-5-carboxamide;2-(5,7-dimethyl-1H-indol-3-yl)quinoline;2-(5-fluoro-6-methyl-1H-indol-3-yl)-N-methylquinoline-5-carboxamide;2-(4-methyl-3H-inden-1-yl)-5-(trifluoromethyl)quinoline;N-methyl-2-(7-methyl-1H-indol-3-yl)quinoline-5-carboxamide;6-methyl-2-(4,5,6-trifluoro-3H-inden-1-yl)quinoline
CID 161562433
4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluorobenzoic acid;3-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-7H-1,7-naphthyridin-8-one;(4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;6-methyl-3-[6-[(3S)-3-methylpiperidine-1-carbonyl]naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-methyl-5-[7-(piperidine-1-carbonyl)isoquinolin-4-yl]-3H-isoindol-1-one;2-methyl-5-[2-(piperidine-1-carbonyl)quinolin-5-yl]-3H-isoindol-1-one
CID 163564158
N-[(5-chloro-1H-indol-3-yl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide;N-[(3-chloro-6-methyl-1H-indol-5-yl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118212971
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2[nH]cc(Cl)c2cc1CN.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1.
What is the InChIKey of 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?
The InChIKey is AIOZSDYEHQCUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H16Cl2F2N4O.C16H10ClFN2O2.C10H11ClN2/c2*26-17-6-15-3-13(5-22(29)24(15)32-11-17)4-18-7-14(1-2-30-18)25(34)33-10-16-8-19-20(27)12-31-23(19)9-21(16)28;17-12-6-11-3-9(5-14(18)15(11)20-8-12)4-13-7-10(16(21)22)1-2-19-13;1-6-2-10-8(3-7(6)4-12)9(11)5-13-10/h2*1-3,5-9,11-12,31H,4,10H2,(H,33,34);1-3,5-8H,4H2,(H,21,22);2-3,5,13H,4,12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1506.05 g/mol, XLogP of 18.73, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157126740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).