N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide

C30H29ClN4O6 — CID 127054466

IUPACN-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H29ClN4O6/c1-19-25(18-28(36)32-15-3-4-16-33-29(37)20-7-11-23(12-8-20)35(39)40)26-17-24(41-2)13-14-27(26)34(19)30(38)21-5-9-22(31)10-6-21/h5-14,17H,3-4,15-16,18H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyLTJDWJWDJSWJSI-UHFFFAOYSA-N
MW577.04 g/mol
LogP5.08
Rot. Bonds11

About N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide

N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide (PubChem CID 127054466) has the molecular formula C30H29ClN4O6 and a molecular weight of 577.04 g/mol. Its IUPAC name is N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide
PubChem CID127054466
Molecular FormulaC30H29ClN4O6
Molecular Weight577.04 g/mol
Exact Mass576.18
IUPAC NameN-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H29ClN4O6/c1-19-25(18-28(36)32-15-3-4-16-33-29(37)20-7-11-23(12-8-20)35(39)40)26-17-24(41-2)13-14-27(26)34(19)30(38)21-5-9-22(31)10-6-21/h5-14,17H,3-4,15-16,18H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyLTJDWJWDJSWJSI-UHFFFAOYSA-N
XLogP5.08
TPSA132.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide with MolForge

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Related Compounds

Indomethacin
CID 3715
Proglumetacin
CID 4921
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 15339
LM-4108
CID 4292
Indomethacin farnesil
CID 5282183
Oxametacin
CID 33675
Indomethacin Sodium
CID 23675763
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetamide
CID 22633
1-(4-chlorobenzoyl)-5-methoxy-1H-indole-3-acetic acid
CID 4711697
Indomethacin analog 1
CID 11394647
Indomethacin analog 3
CID 71523527

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide (CID 127054466) is N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide is COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide?
The InChIKey is LTJDWJWDJSWJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O6/c1-19-25(18-28(36)32-15-3-4-16-33-29(37)20-7-11-23(12-8-20)35(39)40)26-17-24(41-2)13-14-27(26)34(19)30(38)21-5-9-22(31)10-6-21/h5-14,17H,3-4,15-16,18H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide?
N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide has a molecular weight of 577.04 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-4-nitrobenzamide is sourced from PubChem (CID 127054466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).