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

C31H35N3O3 — CID 4169991

IUPACN-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide
SMILESCOCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1ccccc1C
InChIInChI=1S/C31H35N3O3/c1-24-11-6-7-14-27(24)31(36)34(18-10-20-37-2)23-30(35)33(22-25-12-4-3-5-13-25)19-17-26-21-32-29-16-9-8-15-28(26)29/h3-9,11-16,21,32H,10,17-20,22-23H2,1-2H3
InChIKeyIKQWNCMBUALNHU-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.23
Rot. Bonds12

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

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide (PubChem CID 4169991) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide
PubChem CID4169991
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC NameN-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide
SMILESCOCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1ccccc1C
InChIInChI=1S/C31H35N3O3/c1-24-11-6-7-14-27(24)31(36)34(18-10-20-37-2)23-30(35)33(22-25-12-4-3-5-13-25)19-17-26-21-32-29-16-9-8-15-28(26)29/h3-9,11-16,21,32H,10,17-20,22-23H2,1-2H3
InChIKeyIKQWNCMBUALNHU-UHFFFAOYSA-N
XLogP5.23
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylbenzamide
CID 4251261
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 42772142
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42772115
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide
CID 4245747
2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4231744
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-1-carboxamide
CID 4171560
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide
CID 5060614
N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3484242
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide
CID 4089723
4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5035247
2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4033757
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide
CID 42777222

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide?
The IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide (CID 4169991) is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide.
What is the SMILES notation for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide?
The canonical SMILES for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1ccccc1C.
What is the InChIKey of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide?
The InChIKey is IKQWNCMBUALNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-24-11-6-7-14-27(24)31(36)34(18-10-20-37-2)23-30(35)33(22-25-12-4-3-5-13-25)19-17-26-21-32-29-16-9-8-15-28(26)29/h3-9,11-16,21,32H,10,17-20,22-23H2,1-2H3.
What are the key properties of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide?
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide has a molecular weight of 497.64 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide is sourced from PubChem (CID 4169991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).