2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

C20H17ClFNO4S — CID 71132193

IUPAC2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(S(=O)O)cc(F)cc21
InChIInChI=1S/C20H17ClFNO4S/c21-13-4-1-11(2-5-13)10-23-19-12(7-18(24)25)3-6-15(19)16-8-14(22)9-17(20(16)23)28(26)27/h1-2,4-5,8-9,12H,3,6-7,10H2,(H,24,25)(H,26,27)/t12-/m1/s1
InChIKeyFXIHORXWQJVOIZ-GFCCVEGCSA-N
MW421.88 g/mol
LogP4.57
Rot. Bonds5

About 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid (PubChem CID 71132193) has the molecular formula C20H17ClFNO4S and a molecular weight of 421.88 g/mol. Its IUPAC name is 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
PubChem CID71132193
Molecular FormulaC20H17ClFNO4S
Molecular Weight421.88 g/mol
Exact Mass421.06
IUPAC Name2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(S(=O)O)cc(F)cc21
InChIInChI=1S/C20H17ClFNO4S/c21-13-4-1-11(2-5-13)10-23-19-12(7-18(24)25)3-6-15(19)16-8-14(22)9-17(20(16)23)28(26)27/h1-2,4-5,8-9,12H,3,6-7,10H2,(H,24,25)(H,26,27)/t12-/m1/s1
InChIKeyFXIHORXWQJVOIZ-GFCCVEGCSA-N
XLogP4.57
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(3R)-3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-7-fluoro-1-oxo-2,3-dihydrocyclopenta[b]indole-5-sulfinate
CID 58125230
methyl 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
CID 50853310
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
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-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11386109
methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
CID 12968207
2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
CID 142970758

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid (CID 71132193) is 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid is O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(S(=O)O)cc(F)cc21.
What is the InChIKey of 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is FXIHORXWQJVOIZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17ClFNO4S/c21-13-4-1-11(2-5-13)10-23-19-12(7-18(24)25)3-6-15(19)16-8-14(22)9-17(20(16)23)28(26)27/h1-2,4-5,8-9,12H,3,6-7,10H2,(H,24,25)(H,26,27)/t12-/m1/s1.
What are the key properties of 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 421.88 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 71132193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).