2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate

C31H31ClN4O2 — CID 143511635

About 2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate

2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate (PubChem CID 143511635) has the molecular formula C31H31ClN4O2 and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate.

Molecular Properties

• Compound Name: 2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate
• PubChem CID: 143511635
• Molecular Formula: C31H31ClN4O2
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.21
• IUPAC Name: 2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate
• SMILES: CNc1ccc(-c2c(C#N)c3ccc(-c4ccccn4)cc3n2C2CCC2)cc1Cl.C[C@@H](OC=O)C1CC1
• InChI: InChI=1S/C25H21ClN4.C6H10O2/c1-28-23-11-9-17(13-21(23)26)25-20(15-27)19-10-8-16(22-7-2-3-12-29-22)14-24(19)30(25)18-5-4-6-18;1-5(8-4-7)6-2-3-6/h2-3,7-14,18,28H,4-6H2,1H3;4-6H,2-3H2,1H3/t;5-/m.1/s1
• InChIKey: AMDAUCJOWPQXPV-QDXATWJZSA-N
• XLogP: 7.62
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate?

The IUPAC name of 2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate (CID 143511635) is 2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate.

What is the SMILES notation for 2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate?

The canonical SMILES for 2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate is CNc1ccc(-c2c(C#N)c3ccc(-c4ccccn4)cc3n2C2CCC2)cc1Cl.C[C@@H](OC=O)C1CC1.

What is the InChIKey of 2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate?

The InChIKey is AMDAUCJOWPQXPV-QDXATWJZSA-N. The full InChI is InChI=1S/C25H21ClN4.C6H10O2/c1-28-23-11-9-17(13-21(23)26)25-20(15-27)19-10-8-16(22-7-2-3-12-29-22)14-24(19)30(25)18-5-4-6-18;1-5(8-4-7)6-2-3-6/h2-3,7-14,18,28H,4-6H2,1H3;4-6H,2-3H2,1H3/t;5-/m.1/s1.

What are the key properties of 2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate?

2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate has a molecular weight of 527.07 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate is sourced from PubChem (CID 143511635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).