N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide

C33H38N4O2 — CID 42777131

IUPACN-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide
SMILESCN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccccc2)C(=O)C2CCC2)cc1
InChIInChI=1S/C33H38N4O2/c1-35(2)29-17-15-26(16-18-29)22-36(20-19-28-21-34-31-14-7-6-13-30(28)31)32(38)24-37(33(39)27-11-8-12-27)23-25-9-4-3-5-10-25/h3-7,9-10,13-18,21,27,34H,8,11-12,19-20,22-24H2,1-2H3
InChIKeyDCFZXHXBHBHKMX-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.63
Rot. Bonds11

About N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide

N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide (PubChem CID 42777131) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide
PubChem CID42777131
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC NameN-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide
SMILESCN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccccc2)C(=O)C2CCC2)cc1
InChIInChI=1S/C33H38N4O2/c1-35(2)29-17-15-26(16-18-29)22-36(20-19-28-21-34-31-14-7-6-13-30(28)31)32(38)24-37(33(39)27-11-8-12-27)23-25-9-4-3-5-10-25/h3-7,9-10,13-18,21,27,34H,8,11-12,19-20,22-24H2,1-2H3
InChIKeyDCFZXHXBHBHKMX-UHFFFAOYSA-N
XLogP5.63
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 4184088
N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 24717568
2-[benzyl(dimethylcarbamoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5038394
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylcyclohexanecarboxamide
CID 4095476
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 5054893
2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42777123
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4601556
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylacetamide
CID 4620268
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 5000814
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3593629
N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 5166385
N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide
CID 42772355

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide?
The IUPAC name of N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide (CID 42777131) is N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide?
The canonical SMILES for N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide is CN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccccc2)C(=O)C2CCC2)cc1.
What is the InChIKey of N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide?
The InChIKey is DCFZXHXBHBHKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-35(2)29-17-15-26(16-18-29)22-36(20-19-28-21-34-31-14-7-6-13-30(28)31)32(38)24-37(33(39)27-11-8-12-27)23-25-9-4-3-5-10-25/h3-7,9-10,13-18,21,27,34H,8,11-12,19-20,22-24H2,1-2H3.
What are the key properties of N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide?
N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide has a molecular weight of 522.69 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide is sourced from PubChem (CID 42777131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).