(3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate

C20H14ClFNO5S- — CID 58125230

IUPAC(3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate
SMILESO=C(O)C[C@H]1CC(=O)c2c1n(Cc1ccc(Cl)cc1)c1c(S(=O)[O-])cc(F)cc21
InChIInChI=1S/C20H15ClFNO5S/c21-12-3-1-10(2-4-12)9-23-19-11(6-17(25)26)5-15(24)18(19)14-7-13(22)8-16(20(14)23)29(27)28/h1-4,7-8,11H,5-6,9H2,(H,25,26)(H,27,28)/p-1/t11-/m1/s1
InChIKeyUCZHPVYSVWWRBZ-LLVKDONJSA-M
MW434.85 g/mol
LogP3.86
Rot. Bonds5

About (3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate

(3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate (PubChem CID 58125230) has the molecular formula C20H14ClFNO5S- and a molecular weight of 434.85 g/mol. Its IUPAC name is (3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate.

Molecular Properties

Compound Name(3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate
PubChem CID58125230
Molecular FormulaC20H14ClFNO5S-
Molecular Weight434.85 g/mol
Exact Mass434.03
IUPAC Name(3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate
SMILESO=C(O)C[C@H]1CC(=O)c2c1n(Cc1ccc(Cl)cc1)c1c(S(=O)[O-])cc(F)cc21
InChIInChI=1S/C20H15ClFNO5S/c21-12-3-1-10(2-4-12)9-23-19-11(6-17(25)26)5-15(24)18(19)14-7-13(22)8-16(20(14)23)29(27)28/h1-4,7-8,11H,5-6,9H2,(H,25,26)(H,27,28)/p-1/t11-/m1/s1
InChIKeyUCZHPVYSVWWRBZ-LLVKDONJSA-M
XLogP3.86
TPSA99.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
CID 71132193
2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372497
2-[6,8-difluoro-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372514
2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11581192
2-[(1S)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 6604920
2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372507
methyl 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
CID 50853310
2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid
CID 11430048
2-[(1R)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
CID 86295145
2-(9-benzyl-4-oxo-2,3-dihydro-1H-carbazol-2-yl)acetic acid
CID 54144840
2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]acetic acid
CID 115060253
2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11386109

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate?
The IUPAC name of (3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate (CID 58125230) is (3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate.
What is the SMILES notation for (3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate?
The canonical SMILES for (3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate is O=C(O)C[C@H]1CC(=O)c2c1n(Cc1ccc(Cl)cc1)c1c(S(=O)[O-])cc(F)cc21.
What is the InChIKey of (3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate?
The InChIKey is UCZHPVYSVWWRBZ-LLVKDONJSA-M. The full InChI is InChI=1S/C20H15ClFNO5S/c21-12-3-1-10(2-4-12)9-23-19-11(6-17(25)26)5-15(24)18(19)14-7-13(22)8-16(20(14)23)29(27)28/h1-4,7-8,11H,5-6,9H2,(H,25,26)(H,27,28)/p-1/t11-/m1/s1.
What are the key properties of (3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate?
(3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate has a molecular weight of 434.85 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate is sourced from PubChem (CID 58125230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).