2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride

C105H105ClF5N11O10 — CID 159961475

IUPAC2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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(C2=CCN(Cc3ccc4ccccc4n3)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.Cc1ccc(CCC(=O)C2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.Cl
InChIInChI=1S/C27H29F2NO3.C26H25FN4O3.C26H26FN3O2.C26H24FN3O2.ClH/c1-16-3-4-18(23(29)13-16)9-12-25(31)19-5-7-20(8-6-19)27-17(2)30(15-26(32)33)24-11-10-21(28)14-22(24)27;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;2*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;/h3-4,10-11,13-14,19-20H,5-9,12,15H2,1-2H3,(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);2-10,14H,11-13,15-16H2,1H3,(H,31,32);1H
InChIKeyZJNPIMYUXZSDNZ-UHFFFAOYSA-N
MW1811.50 g/mol
LogP21.20
Rot. Bonds22

About 2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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 159961475) has the molecular formula C105H105ClF5N11O10 and a molecular weight of 1811.50 g/mol. Its IUPAC name is 2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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 CID159961475
Molecular FormulaC105H105ClF5N11O10
Molecular Weight1811.50 g/mol
Exact Mass1809.77
IUPAC Name2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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(C2=CCN(Cc3ccc4ccccc4n3)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.Cc1ccc(CCC(=O)C2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.Cl
InChIInChI=1S/C27H29F2NO3.C26H25FN4O3.C26H26FN3O2.C26H24FN3O2.ClH/c1-16-3-4-18(23(29)13-16)9-12-25(31)19-5-7-20(8-6-19)27-17(2)30(15-26(32)33)24-11-10-21(28)14-22(24)27;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;2*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;/h3-4,10-11,13-14,19-20H,5-9,12,15H2,1-2H3,(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);2-10,14H,11-13,15-16H2,1H3,(H,31,32);1H
InChIKeyZJNPIMYUXZSDNZ-UHFFFAOYSA-N
XLogP21.20
TPSA273.13 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms132
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001811.50
LogP ≤ 521.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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 159961475) is 2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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(C2=CCN(Cc3ccc4ccccc4n3)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.Cc1ccc(CCC(=O)C2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.Cl.
What is the InChIKey of 2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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 ZJNPIMYUXZSDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO3.C26H25FN4O3.C26H26FN3O2.C26H24FN3O2.ClH/c1-16-3-4-18(23(29)13-16)9-12-25(31)19-5-7-20(8-6-19)27-17(2)30(15-26(32)33)24-11-10-21(28)14-22(24)27;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;2*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;/h3-4,10-11,13-14,19-20H,5-9,12,15H2,1-2H3,(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);2-10,14H,11-13,15-16H2,1H3,(H,31,32);1H.
What are the key properties of 2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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 1811.50 g/mol, XLogP of 21.20, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]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 159961475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).