2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride

C79H78ClF3N10O8 — CID 159489994

IUPAC2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride
SMILESCc1c(C2CCC(NC(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3ccc4cccnc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCN(Cc3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cl
InChIInChI=1S/C27H26FN3O3.C26H25FN4O3.C26H26FN3O2.ClH/c1-16-26(21-14-19(28)9-13-24(21)31(16)15-25(32)33)18-6-10-20(11-7-18)29-27(34)23-12-8-17-4-2-3-5-22(17)30-23;1-15-24(20-13-18(27)7-11-22(20)31(15)14-23(32)33)16-4-8-19(9-5-16)29-26(34)21-10-6-17-3-2-12-28-25(17)30-21;1-17-26(22-14-20(27)7-9-24(22)30(17)16-25(31)32)19-10-12-29(13-11-19)15-21-8-6-18-4-2-3-5-23(18)28-21;/h2-5,8-9,12-14,18,20H,6-7,10-11,15H2,1H3,(H,29,34)(H,32,33);2-3,6-7,10-13,16,19H,4-5,8-9,14H2,1H3,(H,29,34)(H,32,33);2-9,14,19H,10-13,15-16H2,1H3,(H,31,32);1H
InChIKeyFYKIQZYUMFLYSP-UHFFFAOYSA-N
MW1388.00 g/mol
LogP15.27
Rot. Bonds15

About 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride

2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride (PubChem CID 159489994) has the molecular formula C79H78ClF3N10O8 and a molecular weight of 1388.00 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride
PubChem CID159489994
Molecular FormulaC79H78ClF3N10O8
Molecular Weight1388.00 g/mol
Exact Mass1386.56
IUPAC Name2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride
SMILESCc1c(C2CCC(NC(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3ccc4cccnc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCN(Cc3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cl
InChIInChI=1S/C27H26FN3O3.C26H25FN4O3.C26H26FN3O2.ClH/c1-16-26(21-14-19(28)9-13-24(21)31(16)15-25(32)33)18-6-10-20(11-7-18)29-27(34)23-12-8-17-4-2-3-5-22(17)30-23;1-15-24(20-13-18(27)7-11-22(20)31(15)14-23(32)33)16-4-8-19(9-5-16)29-26(34)21-10-6-17-3-2-12-28-25(17)30-21;1-17-26(22-14-20(27)7-9-24(22)30(17)16-25(31)32)19-10-12-29(13-11-19)15-21-8-6-18-4-2-3-5-23(18)28-21;/h2-5,8-9,12-14,18,20H,6-7,10-11,15H2,1H3,(H,29,34)(H,32,33);2-3,6-7,10-13,16,19H,4-5,8-9,14H2,1H3,(H,29,34)(H,32,33);2-9,14,19H,10-13,15-16H2,1H3,(H,31,32);1H
InChIKeyFYKIQZYUMFLYSP-UHFFFAOYSA-N
XLogP15.27
TPSA239.69 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.00
LogP ≤ 515.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride with MolForge

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Related Compounds

(2S)-3-methyl-2-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]butanoic acid
CID 117727905
(2S)-3-methyl-2-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]butanoic acid
CID 117728158
2-[5-Fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
CID 130422441
2-[5-Fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid
CID 130422473
Methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate
CID 130422546
Methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate
CID 130422560
2-[5-Fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid
CID 130433692
N-[2-(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-[5-amino-7-fluoro-2-[7-[2-oxo-2-(pyridin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-c]quinazolin-10-yl]pyridine-2-carboxamide
CID 138721401
N-[1-[[13-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenyl]-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]methyl-methylamino]propan-2-yl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide
CID 144059046
8-amino-N-(4,4-difluorocyclohexyl)-6-(4-fluorophenyl)-5-(4-methylquinolin-6-yl)imidazo[1,2-a]pyrazine-2-carboxamide;8-amino-N-[3-(dimethylamino)butyl]-6-(4-fluorophenyl)-5-(4-methylquinolin-6-yl)imidazo[1,2-a]pyrazine-2-carboxamide
CID 154944057
deuterioethane;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;6-fluoro-3-iodo-1-methyl-4-(trifluoromethyl)quinolin-2-one;methane;methyl (2S)-2-amino-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoate
CID 157292774
7-[(2-Chloroimidazol-1-yl)methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(imidazo[4,5-b]pyridin-3-ylmethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-methylimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide
CID 157319707

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride (CID 159489994) is 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride is Cc1c(C2CCC(NC(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3ccc4cccnc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCN(Cc3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cl.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride?
The InChIKey is FYKIQZYUMFLYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3.C26H25FN4O3.C26H26FN3O2.ClH/c1-16-26(21-14-19(28)9-13-24(21)31(16)15-25(32)33)18-6-10-20(11-7-18)29-27(34)23-12-8-17-4-2-3-5-22(17)30-23;1-15-24(20-13-18(27)7-11-22(20)31(15)14-23(32)33)16-4-8-19(9-5-16)29-26(34)21-10-6-17-3-2-12-28-25(17)30-21;1-17-26(22-14-20(27)7-9-24(22)30(17)16-25(31)32)19-10-12-29(13-11-19)15-21-8-6-18-4-2-3-5-23(18)28-21;/h2-5,8-9,12-14,18,20H,6-7,10-11,15H2,1H3,(H,29,34)(H,32,33);2-3,6-7,10-13,16,19H,4-5,8-9,14H2,1H3,(H,29,34)(H,32,33);2-9,14,19H,10-13,15-16H2,1H3,(H,31,32);1H.
What are the key properties of 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride?
2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride has a molecular weight of 1388.00 g/mol, XLogP of 15.27, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 159489994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).