4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid

C24H26N2O2 — CID 90466308

IUPAC4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid
SMILESCc1cc(C2CC2)c(CN2CCCC2c2ccc(C(=O)O)cc2)c2cc[nH]c12
InChIInChI=1S/C24H26N2O2/c1-15-13-20(16-4-5-16)21(19-10-11-25-23(15)19)14-26-12-2-3-22(26)17-6-8-18(9-7-17)24(27)28/h6-11,13,16,22,25H,2-5,12,14H2,1H3,(H,27,28)
InChIKeyHTBXOVPODOBJFN-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.39
Rot. Bonds5

About 4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid

4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid (PubChem CID 90466308) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid
PubChem CID90466308
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid
SMILESCc1cc(C2CC2)c(CN2CCCC2c2ccc(C(=O)O)cc2)c2cc[nH]c12
InChIInChI=1S/C24H26N2O2/c1-15-13-20(16-4-5-16)21(19-10-11-25-23(15)19)14-26-12-2-3-22(26)17-6-8-18(9-7-17)24(27)28/h6-11,13,16,22,25H,2-5,12,14H2,1H3,(H,27,28)
InChIKeyHTBXOVPODOBJFN-UHFFFAOYSA-N
XLogP5.39
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid?
The IUPAC name of 4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid (CID 90466308) is 4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid is Cc1cc(C2CC2)c(CN2CCCC2c2ccc(C(=O)O)cc2)c2cc[nH]c12.
What is the InChIKey of 4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid?
The InChIKey is HTBXOVPODOBJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-15-13-20(16-4-5-16)21(19-10-11-25-23(15)19)14-26-12-2-3-22(26)17-6-8-18(9-7-17)24(27)28/h6-11,13,16,22,25H,2-5,12,14H2,1H3,(H,27,28).
What are the key properties of 4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid?
4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 90466308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).