N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide

C32H37N3O4 — CID 42777222

IUPACN-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide
SMILESCOCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1)C(=O)c1cccc(C)c1
InChIInChI=1S/C32H37N3O4/c1-24-8-6-9-26(20-24)32(37)35(17-7-19-38-2)23-31(36)34(22-25-12-14-28(39-3)15-13-25)18-16-27-21-33-30-11-5-4-10-29(27)30/h4-6,8-15,20-21,33H,7,16-19,22-23H2,1-3H3
InChIKeyLXYVOIVFADLLCG-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.24
Rot. Bonds13

About N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide (PubChem CID 42777222) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide
PubChem CID42777222
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC NameN-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide
SMILESCOCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1)C(=O)c1cccc(C)c1
InChIInChI=1S/C32H37N3O4/c1-24-8-6-9-26(20-24)32(37)35(17-7-19-38-2)23-31(36)34(22-25-12-14-28(39-3)15-13-25)18-16-27-21-33-30-11-5-4-10-29(27)30/h4-6,8-15,20-21,33H,7,16-19,22-23H2,1-3H3
InChIKeyLXYVOIVFADLLCG-UHFFFAOYSA-N
XLogP5.24
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 4066836
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 3320951
4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5035247
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42777171
N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
CID 3567855
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 3457566
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide
CID 5047738
N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methylbenzamide
CID 42777103
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 4196541
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide
CID 5060614
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42772115
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 5113360

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide?
The IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide (CID 42777222) is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide.
What is the SMILES notation for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide?
The canonical SMILES for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1)C(=O)c1cccc(C)c1.
What is the InChIKey of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide?
The InChIKey is LXYVOIVFADLLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-24-8-6-9-26(20-24)32(37)35(17-7-19-38-2)23-31(36)34(22-25-12-14-28(39-3)15-13-25)18-16-27-21-33-30-11-5-4-10-29(27)30/h4-6,8-15,20-21,33H,7,16-19,22-23H2,1-3H3.
What are the key properties of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide?
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide has a molecular weight of 527.67 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide is sourced from PubChem (CID 42777222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).