3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid

C18H20N2O2 — CID 11493106

IUPAC3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
SMILESCCCCC1(C(=O)O)CCc2c1[nH]c1c(C)ccc(C#N)c21
InChIInChI=1S/C18H20N2O2/c1-3-4-8-18(17(21)22)9-7-13-14-12(10-19)6-5-11(2)15(14)20-16(13)18/h5-6,20H,3-4,7-9H2,1-2H3,(H,21,22)
InChIKeyVQOPOVBNNLJNSI-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.81
Rot. Bonds4

About 3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid

3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid (PubChem CID 11493106) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid.

Molecular Properties

Compound Name3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
PubChem CID11493106
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
SMILESCCCCC1(C(=O)O)CCc2c1[nH]c1c(C)ccc(C#N)c21
InChIInChI=1S/C18H20N2O2/c1-3-4-8-18(17(21)22)9-7-13-14-12(10-19)6-5-11(2)15(14)20-16(13)18/h5-6,20H,3-4,7-9H2,1-2H3,(H,21,22)
InChIKeyVQOPOVBNNLJNSI-UHFFFAOYSA-N
XLogP3.81
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid?
The IUPAC name of 3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid (CID 11493106) is 3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid.
What is the SMILES notation for 3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid?
The canonical SMILES for 3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid is CCCCC1(C(=O)O)CCc2c1[nH]c1c(C)ccc(C#N)c21.
What is the InChIKey of 3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid?
The InChIKey is VQOPOVBNNLJNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-3-4-8-18(17(21)22)9-7-13-14-12(10-19)6-5-11(2)15(14)20-16(13)18/h5-6,20H,3-4,7-9H2,1-2H3,(H,21,22).
What are the key properties of 3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid?
3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid is sourced from PubChem (CID 11493106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).