2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate

C100H102N10O10S3 — CID 157108995

About 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate

2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate (PubChem CID 157108995) has the molecular formula C100H102N10O10S3 and a molecular weight of 1700.18 g/mol. Its IUPAC name is 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate
• PubChem CID: 157108995
• Molecular Formula: C100H102N10O10S3
• Molecular Weight: 1700.18 g/mol
• Exact Mass: 1698.69
• IUPAC Name: 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)[nH]c2c1C.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)n(CC(=O)O)c2c1C.Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)c(C)c5n4CC(=O)N4CCOCC4)ccc3n2)s1
• InChI: InChI=1S/C36H38N4O4S.C33H33N3O4S.C31H31N3O2S/c1-21-27(36(42)43)11-12-28-32(24-7-5-4-6-8-24)34(40(33(21)28)20-31(41)39-15-17-44-18-16-39)26-10-13-29-25(19-26)9-14-30(38-29)35-22(2)37-23(3)45-35;1-18-24(33(39)40-4)12-13-25-29(21-8-6-5-7-9-21)31(36(30(18)25)17-28(37)38)23-11-14-26-22(16-23)10-15-27(35-26)32-19(2)34-20(3)41-32;1-17-23(31(35)36-4)12-13-24-27(20-8-6-5-7-9-20)29(34-28(17)24)22-11-14-25-21(16-22)10-15-26(33-25)30-18(2)32-19(3)37-30/h9-14,19,24H,4-8,15-18,20H2,1-3H3,(H,42,43);10-16,21H,5-9,17H2,1-4H3,(H,37,38);10-16,20,34H,5-9H2,1-4H3
• InChIKey: AGPYUGKWJOHWEU-UHFFFAOYSA-N
• XLogP: 23.60
• TPSA: 259.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1700.18
LogP ≤ 5	23.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate?

The IUPAC name of 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate (CID 157108995) is 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate.

What is the SMILES notation for 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate?

The canonical SMILES for 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)[nH]c2c1C.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)n(CC(=O)O)c2c1C.Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)c(C)c5n4CC(=O)N4CCOCC4)ccc3n2)s1.

What is the InChIKey of 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate?

The InChIKey is AGPYUGKWJOHWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4S.C33H33N3O4S.C31H31N3O2S/c1-21-27(36(42)43)11-12-28-32(24-7-5-4-6-8-24)34(40(33(21)28)20-31(41)39-15-17-44-18-16-39)26-10-13-29-25(19-26)9-14-30(38-29)35-22(2)37-23(3)45-35;1-18-24(33(39)40-4)12-13-25-29(21-8-6-5-7-9-21)31(36(30(18)25)17-28(37)38)23-11-14-26-22(16-23)10-15-27(35-26)32-19(2)34-20(3)41-32;1-17-23(31(35)36-4)12-13-24-27(20-8-6-5-7-9-20)29(34-28(17)24)22-11-14-25-21(16-22)10-15-26(33-25)30-18(2)32-19(3)37-30/h9-14,19,24H,4-8,15-18,20H2,1-3H3,(H,42,43);10-16,21H,5-9,17H2,1-4H3,(H,37,38);10-16,20,34H,5-9H2,1-4H3.

What are the key properties of 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate?

2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate has a molecular weight of 1700.18 g/mol, XLogP of 23.60, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-7-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 157108995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).