N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide

C33H38ClN3O2 — CID 24717593

IUPACN-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H38ClN3O2/c1-23(2)37(32(39)25-12-16-28(34)17-13-25)22-31(38)36(21-24-10-14-27(15-11-24)33(3,4)5)19-18-26-20-35-30-9-7-6-8-29(26)30/h6-17,20,23,35H,18-19,21-22H2,1-5H3
InChIKeyGRZXOMRSYGJJGO-UHFFFAOYSA-N
MW544.14 g/mol
LogP7.24
Rot. Bonds9

About N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide

N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide (PubChem CID 24717593) has the molecular formula C33H38ClN3O2 and a molecular weight of 544.14 g/mol. Its IUPAC name is N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide
PubChem CID24717593
Molecular FormulaC33H38ClN3O2
Molecular Weight544.14 g/mol
Exact Mass543.27
IUPAC NameN-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H38ClN3O2/c1-23(2)37(32(39)25-12-16-28(34)17-13-25)22-31(38)36(21-24-10-14-27(15-11-24)33(3,4)5)19-18-26-20-35-30-9-7-6-8-29(26)30/h6-17,20,23,35H,18-19,21-22H2,1-5H3
InChIKeyGRZXOMRSYGJJGO-UHFFFAOYSA-N
XLogP7.24
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.14
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 4592549
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4123268
3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 5097734
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 4187388
4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4276703
N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 93116381
4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4256797
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 46122422
N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide
CID 42796119
2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 42772681
3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 42770581
2-[acetyl(propan-2-yl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42770579

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide (CID 24717593) is N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide?
The InChIKey is GRZXOMRSYGJJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O2/c1-23(2)37(32(39)25-12-16-28(34)17-13-25)22-31(38)36(21-24-10-14-27(15-11-24)33(3,4)5)19-18-26-20-35-30-9-7-6-8-29(26)30/h6-17,20,23,35H,18-19,21-22H2,1-5H3.
What are the key properties of N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide?
N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide has a molecular weight of 544.14 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide is sourced from PubChem (CID 24717593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).