N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine

C30H30ClN3 — CID 59835856

About N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine

N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine (PubChem CID 59835856) has the molecular formula C30H30ClN3 and a molecular weight of 468.04 g/mol. Its IUPAC name is N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine.

Molecular Properties

• Compound Name: N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine
• PubChem CID: 59835856
• Molecular Formula: C30H30ClN3
• Molecular Weight: 468.04 g/mol
• Exact Mass: 467.21
• IUPAC Name: N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine
• SMILES: CCCN(CCn1ccc2cc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)ccc21)CC1CC1
• InChI: InChI=1S/C30H30ClN3/c1-2-16-33(22-24-3-4-24)18-19-34-17-15-26-20-23(6-14-30(26)34)5-12-29-13-9-27(21-32-29)25-7-10-28(31)11-8-25/h6-11,13-15,17,20-21,24H,2-4,16,18-19,22H2,1H3
• InChIKey: NQLONLRKTQRXMT-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.04
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine?

The IUPAC name of N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine (CID 59835856) is N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine.

What is the SMILES notation for N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine?

The canonical SMILES for N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine is CCCN(CCn1ccc2cc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)ccc21)CC1CC1.

What is the InChIKey of N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine?

The InChIKey is NQLONLRKTQRXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3/c1-2-16-33(22-24-3-4-24)18-19-34-17-15-26-20-23(6-14-30(26)34)5-12-29-13-9-27(21-32-29)25-7-10-28(31)11-8-25/h6-11,13-15,17,20-21,24H,2-4,16,18-19,22H2,1H3.

What are the key properties of N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine?

N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine has a molecular weight of 468.04 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine is sourced from PubChem (CID 59835856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).