N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide

C38H42N4O4 — CID 42777881

IUPACN-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide
SMILESCOc1ccc(C(=O)N(CCc2ccccc2)CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C38H42N4O4/c1-40(2)32-17-14-29(15-18-32)26-41(23-21-31-25-39-34-13-9-8-12-33(31)34)37(43)27-42(22-20-28-10-6-5-7-11-28)38(44)30-16-19-35(45-3)36(24-30)46-4/h5-19,24-25,39H,20-23,26-27H2,1-4H3
InChIKeyIQCMTJIRUNRXQF-UHFFFAOYSA-N
MW618.78 g/mol
LogP6.21
Rot. Bonds14

About N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide

N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide (PubChem CID 42777881) has the molecular formula C38H42N4O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide
PubChem CID42777881
Molecular FormulaC38H42N4O4
Molecular Weight618.78 g/mol
Exact Mass618.32
IUPAC NameN-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide
SMILESCOc1ccc(C(=O)N(CCc2ccccc2)CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C38H42N4O4/c1-40(2)32-17-14-29(15-18-32)26-41(23-21-31-25-39-34-13-9-8-12-33(31)34)37(43)27-42(22-20-28-10-6-5-7-11-28)38(44)30-16-19-35(45-3)36(24-30)46-4/h5-19,24-25,39H,20-23,26-27H2,1-4H3
InChIKeyIQCMTJIRUNRXQF-UHFFFAOYSA-N
XLogP6.21
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42772306
N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]acetamide
CID 42777852
2-[benzyl(dimethylcarbamoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5038394
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4998732
2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42777123
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42772115
N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42777128
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772400
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide
CID 5047738
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42777171
4-butyl-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 42701759
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
CID 46122444

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide?
The IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide (CID 42777881) is N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide is COc1ccc(C(=O)N(CCc2ccccc2)CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(N(C)C)cc2)cc1OC.
What is the InChIKey of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide?
The InChIKey is IQCMTJIRUNRXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O4/c1-40(2)32-17-14-29(15-18-32)26-41(23-21-31-25-39-34-13-9-8-12-33(31)34)37(43)27-42(22-20-28-10-6-5-7-11-28)38(44)30-16-19-35(45-3)36(24-30)46-4/h5-19,24-25,39H,20-23,26-27H2,1-4H3.
What are the key properties of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide?
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide has a molecular weight of 618.78 g/mol, XLogP of 6.21, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42777881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).