1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea

C31H34N6O2 — CID 71165061

About 1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea

1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea (PubChem CID 71165061) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea
• PubChem CID: 71165061
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea
• SMILES: O=C(NCc1cccnc1)Nc1ccc(-n2cc(C(=O)N3CCC(N4CCCC4)CC3)c3ccccc32)cc1
• InChI: InChI=1S/C31H34N6O2/c38-30(36-18-13-25(14-19-36)35-16-3-4-17-35)28-22-37(29-8-2-1-7-27(28)29)26-11-9-24(10-12-26)34-31(39)33-21-23-6-5-15-32-20-23/h1-2,5-12,15,20,22,25H,3-4,13-14,16-19,21H2,(H2,33,34,39)
• InChIKey: KKXBMDZKJTWTME-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea?

The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea (CID 71165061) is 1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea.

What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea?

The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea is O=C(NCc1cccnc1)Nc1ccc(-n2cc(C(=O)N3CCC(N4CCCC4)CC3)c3ccccc32)cc1.

What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea?

The InChIKey is KKXBMDZKJTWTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c38-30(36-18-13-25(14-19-36)35-16-3-4-17-35)28-22-37(29-8-2-1-7-27(28)29)26-11-9-24(10-12-26)34-31(39)33-21-23-6-5-15-32-20-23/h1-2,5-12,15,20,22,25H,3-4,13-14,16-19,21H2,(H2,33,34,39).

What are the key properties of 1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea?

1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea has a molecular weight of 522.65 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea is sourced from PubChem (CID 71165061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).