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

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

N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 3886762) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name	N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID	3886762
Molecular Formula	C32H35N3O6
Molecular Weight	557.65 g/mol
Exact Mass	557.25
IUPAC Name	N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
SMILES	COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)c1ccc2c(c1)OCO2
InChI	InChI=1S/C32H35N3O6/c1-38-17-7-15-35(32(37)23-12-13-29-30(18-23)41-22-40-29)21-31(36)34(20-25-8-3-6-11-28(25)39-2)16-14-24-19-33-27-10-5-4-9-26(24)27/h3-6,8-13,18-19,33H,7,14-17,20-22H2,1-2H3
InChIKey	AOLAJXWCNJJMRF-UHFFFAOYSA-N
XLogP	4.66
TPSA	93.33 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide (CID 3886762) is N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-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-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is AOLAJXWCNJJMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-38-17-7-15-35(32(37)23-12-13-29-30(18-23)41-22-40-29)21-31(36)34(20-25-8-3-6-11-28(25)39-2)16-14-24-19-33-27-10-5-4-9-26(24)27/h3-6,8-13,18-19,33H,7,14-17,20-22H2,1-2H3.

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

N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 557.65 g/mol, XLogP of 4.66, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3886762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).