9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile

C25H28ClN3O2 — CID 129115340

IUPAC9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile
SMILESCC=C1CC2CC(C#N)CC(C1)N2C(=O)C(C)c1c[nH]c2ccc(OC3CC3)c(Cl)c12
InChIInChI=1S/C25H28ClN3O2/c1-3-15-8-17-10-16(12-27)11-18(9-15)29(17)25(30)14(2)20-13-28-21-6-7-22(24(26)23(20)21)31-19-4-5-19/h3,6-7,13-14,16-19,28H,4-5,8-11H2,1-2H3/b15-3-
InChIKeyDOQUORRPJDJOOA-CQPUUCJISA-N
MW437.97 g/mol
LogP5.71
Rot. Bonds4

About 9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile

9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile (PubChem CID 129115340) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile.

Molecular Properties

Compound Name9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile
PubChem CID129115340
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile
SMILESCC=C1CC2CC(C#N)CC(C1)N2C(=O)C(C)c1c[nH]c2ccc(OC3CC3)c(Cl)c12
InChIInChI=1S/C25H28ClN3O2/c1-3-15-8-17-10-16(12-27)11-18(9-15)29(17)25(30)14(2)20-13-28-21-6-7-22(24(26)23(20)21)31-19-4-5-19/h3,6-7,13-14,16-19,28H,4-5,8-11H2,1-2H3/b15-3-
InChIKeyDOQUORRPJDJOOA-CQPUUCJISA-N
XLogP5.71
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile 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 9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile?
The IUPAC name of 9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile (CID 129115340) is 9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile.
What is the SMILES notation for 9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile?
The canonical SMILES for 9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile is CC=C1CC2CC(C#N)CC(C1)N2C(=O)C(C)c1c[nH]c2ccc(OC3CC3)c(Cl)c12.
What is the InChIKey of 9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile?
The InChIKey is DOQUORRPJDJOOA-CQPUUCJISA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-3-15-8-17-10-16(12-27)11-18(9-15)29(17)25(30)14(2)20-13-28-21-6-7-22(24(26)23(20)21)31-19-4-5-19/h3,6-7,13-14,16-19,28H,4-5,8-11H2,1-2H3/b15-3-.
What are the key properties of 9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile?
9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile has a molecular weight of 437.97 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-chloro-5-cyclopropyloxy-1H-indol-3-yl)propanoyl]-7-ethylidene-9-azabicyclo[3.3.1]nonane-3-carbonitrile is sourced from PubChem (CID 129115340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).