N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide

C31H33N3O5 — CID 5196720

About N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide

N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (PubChem CID 5196720) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 5196720
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
• SMILES: COc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)CN(C(=O)c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C31H33N3O5/c1-21(2)34(31(36)22-12-13-28-29(16-22)39-20-38-28)19-30(35)33(18-24-8-4-7-11-27(24)37-3)15-14-23-17-32-26-10-6-5-9-25(23)26/h4-13,16-17,21,32H,14-15,18-20H2,1-3H3
• InChIKey: LEQRVVBNJGAETJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 84.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (CID 5196720) is N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is COc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)CN(C(=O)c1ccc2c(c1)OCO2)C(C)C.

What is the InChIKey of N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?

The InChIKey is LEQRVVBNJGAETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-21(2)34(31(36)22-12-13-28-29(16-22)39-20-38-28)19-30(35)33(18-24-8-4-7-11-27(24)37-3)15-14-23-17-32-26-10-6-5-9-25(23)26/h4-13,16-17,21,32H,14-15,18-20H2,1-3H3.

What are the key properties of N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?

N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5196720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).