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

C32H37N5O5 — CID 46122444

IUPACN-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C32H37N5O5/c1-23-9-12-25(19-30(23)37(40)41)32(39)36(17-18-42-4)22-31(38)35(21-24-10-13-27(14-11-24)34(2)3)16-15-26-20-33-29-8-6-5-7-28(26)29/h5-14,19-20,33H,15-18,21-22H2,1-4H3
InChIKeyRWOUWAPSZYKDBW-UHFFFAOYSA-N
MW571.68 g/mol
LogP4.81
Rot. Bonds13

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

N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide (PubChem CID 46122444) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
PubChem CID46122444
Molecular FormulaC32H37N5O5
Molecular Weight571.68 g/mol
Exact Mass571.28
IUPAC NameN-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C32H37N5O5/c1-23-9-12-25(19-30(23)37(40)41)32(39)36(17-18-42-4)22-31(38)35(21-24-10-13-27(14-11-24)34(2)3)16-15-26-20-33-29-8-6-5-7-28(26)29/h5-14,19-20,33H,15-18,21-22H2,1-4H3
InChIKeyRWOUWAPSZYKDBW-UHFFFAOYSA-N
XLogP4.81
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
CID 3362523
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 4559205
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42772115
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42777171
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 42777881
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 5113360
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylbenzamide
CID 4251261
3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4145730
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
CID 3396512
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide
CID 4572257
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide
CID 42777222
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide
CID 5047738

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide (CID 46122444) is N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide?
The InChIKey is RWOUWAPSZYKDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-23-9-12-25(19-30(23)37(40)41)32(39)36(17-18-42-4)22-31(38)35(21-24-10-13-27(14-11-24)34(2)3)16-15-26-20-33-29-8-6-5-7-28(26)29/h5-14,19-20,33H,15-18,21-22H2,1-4H3.
What are the key properties of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide?
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide has a molecular weight of 571.68 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 46122444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).