2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride

C104H85ClF4N12O12S — CID 158535293

IUPAC2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride
SMILESC=C(Nc1cccc(-c2c(C)n(CC(=O)O)c3ccc(F)cc23)c1)c1ccc2ccccc2n1.Cc1c(-c2ccc(NC(=O)c3ccc4cccnc4n3)cc2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2=CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)Nc2ccc(-c3c(C)n(CC(=O)O)c4ccc(F)cc34)cc2)cc1.Cl
InChIInChI=1S/C28H22FN3O2.C26H19FN4O3.C26H22FN3O3.C24H21FN2O4S.ClH/c1-17(24-12-10-19-6-3-4-9-25(19)31-24)30-22-8-5-7-20(14-22)28-18(2)32(16-27(33)34)26-13-11-21(29)15-23(26)28;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;1-16-25(20-14-19(27)7-9-23(20)30(16)15-24(31)32)18-10-12-29(13-11-18)26(33)22-8-6-17-4-2-3-5-21(17)28-22;1-15-3-10-20(11-4-15)32(30,31)26-19-8-5-17(6-9-19)24-16(2)27(14-23(28)29)22-12-7-18(25)13-21(22)24;/h3-15,30H,1,16H2,2H3,(H,33,34);2-13H,14H2,1H3,(H,29,34)(H,32,33);2-10,14H,11-13,15H2,1H3,(H,31,32);3-13,26H,14H2,1-2H3,(H,28,29);1H
InChIKeyNRJOFACEVIDISP-UHFFFAOYSA-N
MW1838.41 g/mol
LogP21.53
Rot. Bonds21

About 2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride

2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride (PubChem CID 158535293) has the molecular formula C104H85ClF4N12O12S and a molecular weight of 1838.41 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride
PubChem CID158535293
Molecular FormulaC104H85ClF4N12O12S
Molecular Weight1838.41 g/mol
Exact Mass1836.58
IUPAC Name2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride
SMILESC=C(Nc1cccc(-c2c(C)n(CC(=O)O)c3ccc(F)cc23)c1)c1ccc2ccccc2n1.Cc1c(-c2ccc(NC(=O)c3ccc4cccnc4n3)cc2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2=CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)Nc2ccc(-c3c(C)n(CC(=O)O)c4ccc(F)cc34)cc2)cc1.Cl
InChIInChI=1S/C28H22FN3O2.C26H19FN4O3.C26H22FN3O3.C24H21FN2O4S.ClH/c1-17(24-12-10-19-6-3-4-9-25(19)31-24)30-22-8-5-7-20(14-22)28-18(2)32(16-27(33)34)26-13-11-21(29)15-23(26)28;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;1-16-25(20-14-19(27)7-9-23(20)30(16)15-24(31)32)18-10-12-29(13-11-18)26(33)22-8-6-17-4-2-3-5-21(17)28-22;1-15-3-10-20(11-4-15)32(30,31)26-19-8-5-17(6-9-19)24-16(2)27(14-23(28)29)22-12-7-18(25)13-21(22)24;/h3-15,30H,1,16H2,2H3,(H,33,34);2-13H,14H2,1H3,(H,29,34)(H,32,33);2-10,14H,11-13,15H2,1H3,(H,31,32);3-13,26H,14H2,1-2H3,(H,28,29);1H
InChIKeyNRJOFACEVIDISP-UHFFFAOYSA-N
XLogP21.53
TPSA328.09 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms134
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001838.41
LogP ≤ 521.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride (CID 158535293) is 2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride is C=C(Nc1cccc(-c2c(C)n(CC(=O)O)c3ccc(F)cc23)c1)c1ccc2ccccc2n1.Cc1c(-c2ccc(NC(=O)c3ccc4cccnc4n3)cc2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2=CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)Nc2ccc(-c3c(C)n(CC(=O)O)c4ccc(F)cc34)cc2)cc1.Cl.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride?
The InChIKey is NRJOFACEVIDISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O2.C26H19FN4O3.C26H22FN3O3.C24H21FN2O4S.ClH/c1-17(24-12-10-19-6-3-4-9-25(19)31-24)30-22-8-5-7-20(14-22)28-18(2)32(16-27(33)34)26-13-11-21(29)15-23(26)28;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;1-16-25(20-14-19(27)7-9-23(20)30(16)15-24(31)32)18-10-12-29(13-11-18)26(33)22-8-6-17-4-2-3-5-21(17)28-22;1-15-3-10-20(11-4-15)32(30,31)26-19-8-5-17(6-9-19)24-16(2)27(14-23(28)29)22-12-7-18(25)13-21(22)24;/h3-15,30H,1,16H2,2H3,(H,33,34);2-13H,14H2,1H3,(H,29,34)(H,32,33);2-10,14H,11-13,15H2,1H3,(H,31,32);3-13,26H,14H2,1-2H3,(H,28,29);1H.
What are the key properties of 2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride?
2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride has a molecular weight of 1838.41 g/mol, XLogP of 21.53, 21 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 158535293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).