(3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole

C22H27N — CID 134947118

IUPAC(3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole
SMILESCCCC[C@@]12CCC[C@@H]1N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C22H27N/c1-2-3-15-22-16-9-14-21(22)23(17-18-10-5-4-6-11-18)20-13-8-7-12-19(20)22/h4-8,10-13,21H,2-3,9,14-17H2,1H3/t21-,22-/m0/s1
InChIKeyYHFUMHNJQZRSEB-VXKWHMMOSA-N
MW305.46 g/mol
LogP5.69
Rot. Bonds5

About (3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole

(3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole (PubChem CID 134947118) has the molecular formula C22H27N and a molecular weight of 305.46 g/mol. Its IUPAC name is (3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole.

Molecular Properties

Compound Name(3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole
PubChem CID134947118
Molecular FormulaC22H27N
Molecular Weight305.46 g/mol
Exact Mass305.21
IUPAC Name(3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole
SMILESCCCC[C@@]12CCC[C@@H]1N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C22H27N/c1-2-3-15-22-16-9-14-21(22)23(17-18-10-5-4-6-11-18)20-13-8-7-12-19(20)22/h4-8,10-13,21H,2-3,9,14-17H2,1H3/t21-,22-/m0/s1
InChIKeyYHFUMHNJQZRSEB-VXKWHMMOSA-N
XLogP5.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole?
The IUPAC name of (3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole (CID 134947118) is (3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole.
What is the SMILES notation for (3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole?
The canonical SMILES for (3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole is CCCC[C@@]12CCC[C@@H]1N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole?
The InChIKey is YHFUMHNJQZRSEB-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H27N/c1-2-3-15-22-16-9-14-21(22)23(17-18-10-5-4-6-11-18)20-13-8-7-12-19(20)22/h4-8,10-13,21H,2-3,9,14-17H2,1H3/t21-,22-/m0/s1.
What are the key properties of (3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole?
(3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole has a molecular weight of 305.46 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole is sourced from PubChem (CID 134947118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).