(2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide

C28H34ClN3O7S — CID 57140180

IUPAC(2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3C(O)(C3CCCCC3)C2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIInChI=1S/C28H34ClN3O7S/c1-38-23-13-11-19(16-24(23)39-2)40(36,37)32-21-12-10-18(29)15-20(21)28(35,17-7-4-3-5-8-17)25(32)27(34)31-14-6-9-22(31)26(30)33/h10-13,15-17,22,25,35H,3-9,14H2,1-2H3,(H2,30,33)/t22-,25?,28?/m0/s1
InChIKeyXHXKIQRKPOBJMY-JFVBXUPHSA-N
MW592.11 g/mol
LogP3.18
Rot. Bonds7

About (2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 57140180) has the molecular formula C28H34ClN3O7S and a molecular weight of 592.11 g/mol. Its IUPAC name is (2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID57140180
Molecular FormulaC28H34ClN3O7S
Molecular Weight592.11 g/mol
Exact Mass591.18
IUPAC Name(2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3C(O)(C3CCCCC3)C2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIInChI=1S/C28H34ClN3O7S/c1-38-23-13-11-19(16-24(23)39-2)40(36,37)32-21-12-10-18(29)15-20(21)28(35,17-7-4-3-5-8-17)25(32)27(34)31-14-6-9-22(31)26(30)33/h10-13,15-17,22,25,35H,3-9,14H2,1-2H3,(H2,30,33)/t22-,25?,28?/m0/s1
InChIKeyXHXKIQRKPOBJMY-JFVBXUPHSA-N
XLogP3.18
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.11
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-ol
CID 110636425
methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate
CID 51513351
(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
CID 95079108
1-(4-amino-3-methoxyphenyl)sulfonylpiperidine-2-carboxamide
CID 81442189
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 175978099
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926545
3-amino-N-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584641
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125119780
1-(3-hydroxy-4-methoxybenzoyl)piperidine-2-carboxamide
CID 79673840
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 5201160
N-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789794

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide (CID 57140180) is (2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3C(O)(C3CCCCC3)C2C(=O)N2CCC[C@H]2C(N)=O)cc1OC.
What is the InChIKey of (2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is XHXKIQRKPOBJMY-JFVBXUPHSA-N. The full InChI is InChI=1S/C28H34ClN3O7S/c1-38-23-13-11-19(16-24(23)39-2)40(36,37)32-21-12-10-18(29)15-20(21)28(35,17-7-4-3-5-8-17)25(32)27(34)31-14-6-9-22(31)26(30)33/h10-13,15-17,22,25,35H,3-9,14H2,1-2H3,(H2,30,33)/t22-,25?,28?/m0/s1.
What are the key properties of (2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 592.11 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57140180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).