(4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C27H31N3O3 — CID 39313502

About (4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

(4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 39313502) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
• PubChem CID: 39313502
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: (4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
• SMILES: COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2
• InChI: InChI=1S/C27H31N3O3/c1-33-17-16-30-26(32)22-10-3-2-9-21(22)24(27(30)13-6-7-14-27)25(31)28-15-12-19-18-29-23-11-5-4-8-20(19)23/h2-5,8-11,18,24,29H,6-7,12-17H2,1H3,(H,28,31)/t24-/m0/s1
• InChIKey: CPHKSXYZLCNIDB-DEOSSOPVSA-N
• XLogP: 4.03
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?

The IUPAC name of (4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 39313502) is (4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

What is the SMILES notation for (4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?

The canonical SMILES for (4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2.

What is the InChIKey of (4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?

The InChIKey is CPHKSXYZLCNIDB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-33-17-16-30-26(32)22-10-3-2-9-21(22)24(27(30)13-6-7-14-27)25(31)28-15-12-19-18-29-23-11-5-4-8-20(19)23/h2-5,8-11,18,24,29H,6-7,12-17H2,1H3,(H,28,31)/t24-/m0/s1.

What are the key properties of (4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?

(4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 39313502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).