1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea

C30H33N5O3 — CID 71502967

About 1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 71502967) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 71502967
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: 1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
• SMILES: O=C(NCc1cccnc1)Nc1ccc(N2CC3(CCN(C(=O)C4CCCO4)CC3)c3ccccc32)cc1
• InChI: InChI=1S/C30H33N5O3/c36-28(27-8-4-18-38-27)34-16-13-30(14-17-34)21-35(26-7-2-1-6-25(26)30)24-11-9-23(10-12-24)33-29(37)32-20-22-5-3-15-31-19-22/h1-3,5-7,9-12,15,19,27H,4,8,13-14,16-18,20-21H2,(H2,32,33,37)
• InChIKey: NLQJGZZSSHFYQK-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 71502967) is 1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(N2CC3(CCN(C(=O)C4CCCO4)CC3)c3ccccc32)cc1.

What is the InChIKey of 1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The InChIKey is NLQJGZZSSHFYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c36-28(27-8-4-18-38-27)34-16-13-30(14-17-34)21-35(26-7-2-1-6-25(26)30)24-11-9-23(10-12-24)33-29(37)32-20-22-5-3-15-31-19-22/h1-3,5-7,9-12,15,19,27H,4,8,13-14,16-18,20-21H2,(H2,32,33,37).

What are the key properties of 1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 511.63 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 71502967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).