3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

C32H29Cl2N5O — CID 22601491

About 3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 22601491) has the molecular formula C32H29Cl2N5O and a molecular weight of 570.52 g/mol. Its IUPAC name is 3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 22601491
• Molecular Formula: C32H29Cl2N5O
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.17
• IUPAC Name: 3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: O=C(NCc1cccc(CN(Cc2cc3ccccc3[nH]2)C2CCCc3cccnc32)c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C32H29Cl2N5O/c33-26-17-35-18-27(34)30(26)32(40)37-16-21-6-3-7-22(14-21)19-39(20-25-15-24-8-1-2-11-28(24)38-25)29-12-4-9-23-10-5-13-36-31(23)29/h1-3,5-8,10-11,13-15,17-18,29,38H,4,9,12,16,19-20H2,(H,37,40)
• InChIKey: UTWCKNQNEDVCNE-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of 3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (CID 22601491) is 3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is O=C(NCc1cccc(CN(Cc2cc3ccccc3[nH]2)C2CCCc3cccnc32)c1)c1c(Cl)cncc1Cl.

What is the InChIKey of 3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is UTWCKNQNEDVCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O/c33-26-17-35-18-27(34)30(26)32(40)37-16-21-6-3-7-22(14-21)19-39(20-25-15-24-8-1-2-11-28(24)38-25)29-12-4-9-23-10-5-13-36-31(23)29/h1-3,5-8,10-11,13-15,17-18,29,38H,4,9,12,16,19-20H2,(H,37,40).

What are the key properties of 3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 570.52 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 22601491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).