2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid

C21H21NO4S — CID 161242818

IUPAC2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid
SMILESCc1ccc2[nH]c3c(c2c1)CC(C(C)(C(=O)O)S(=O)(=O)c1ccccc1)C3
InChIInChI=1S/C21H21NO4S/c1-13-8-9-18-16(10-13)17-11-14(12-19(17)22-18)21(2,20(23)24)27(25,26)15-6-4-3-5-7-15/h3-10,14,22H,11-12H2,1-2H3,(H,23,24)
InChIKeyVAFWGANSAHADQJ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.51
Rot. Bonds4

About 2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid

2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid (PubChem CID 161242818) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid
PubChem CID161242818
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid
SMILESCc1ccc2[nH]c3c(c2c1)CC(C(C)(C(=O)O)S(=O)(=O)c1ccccc1)C3
InChIInChI=1S/C21H21NO4S/c1-13-8-9-18-16(10-13)17-11-14(12-19(17)22-18)21(2,20(23)24)27(25,26)15-6-4-3-5-7-15/h3-10,14,22H,11-12H2,1-2H3,(H,23,24)
InChIKeyVAFWGANSAHADQJ-UHFFFAOYSA-N
XLogP3.51
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid?
The IUPAC name of 2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid (CID 161242818) is 2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid?
The canonical SMILES for 2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid is Cc1ccc2[nH]c3c(c2c1)CC(C(C)(C(=O)O)S(=O)(=O)c1ccccc1)C3.
What is the InChIKey of 2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid?
The InChIKey is VAFWGANSAHADQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-13-8-9-18-16(10-13)17-11-14(12-19(17)22-18)21(2,20(23)24)27(25,26)15-6-4-3-5-7-15/h3-10,14,22H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid?
2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid has a molecular weight of 383.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid is sourced from PubChem (CID 161242818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).