3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

C32H30ClN5O — CID 150654433

About 3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 150654433) has the molecular formula C32H30ClN5O and a molecular weight of 536.08 g/mol. Its IUPAC name is 3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 150654433
• Molecular Formula: C32H30ClN5O
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.21
• IUPAC Name: 3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: O=C(NCc1cccc(CN(Cc2c[nH]c3ccccc23)C2CCCc3cccnc32)c1)c1ccncc1Cl
• InChI: InChI=1S/C32H30ClN5O/c33-28-19-34-15-13-27(28)32(39)37-17-22-6-3-7-23(16-22)20-38(21-25-18-36-29-11-2-1-10-26(25)29)30-12-4-8-24-9-5-14-35-31(24)30/h1-3,5-7,9-11,13-16,18-19,30,36H,4,8,12,17,20-21H2,(H,37,39)
• InChIKey: JCODZTLPEUDGGJ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of 3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (CID 150654433) is 3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is O=C(NCc1cccc(CN(Cc2c[nH]c3ccccc23)C2CCCc3cccnc32)c1)c1ccncc1Cl.

What is the InChIKey of 3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is JCODZTLPEUDGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O/c33-28-19-34-15-13-27(28)32(39)37-17-22-6-3-7-23(16-22)20-38(21-25-18-36-29-11-2-1-10-26(25)29)30-12-4-8-24-9-5-14-35-31(24)30/h1-3,5-7,9-11,13-16,18-19,30,36H,4,8,12,17,20-21H2,(H,37,39).

What are the key properties of 3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 536.08 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 150654433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).