4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide

C30H25N3O2S — CID 166864897

IUPAC4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide
SMILESCNc1cc(C(=O)NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)ccc1Sc1ccccc1C=O
InChIInChI=1S/C30H25N3O2S/c1-31-27-17-24(11-13-29(27)36-28-5-3-2-4-25(28)19-34)30(35)33-18-20-6-8-21(9-7-20)22-10-12-26-23(16-22)14-15-32-26/h2-17,19,31-32H,18H2,1H3,(H,33,35)
InChIKeyZXFQMMFNNMHDAK-UHFFFAOYSA-N
MW491.62 g/mol
LogP6.77
Rot. Bonds8

About 4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide

4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide (PubChem CID 166864897) has the molecular formula C30H25N3O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide.

Molecular Properties

Compound Name4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide
PubChem CID166864897
Molecular FormulaC30H25N3O2S
Molecular Weight491.62 g/mol
Exact Mass491.17
IUPAC Name4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide
SMILESCNc1cc(C(=O)NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)ccc1Sc1ccccc1C=O
InChIInChI=1S/C30H25N3O2S/c1-31-27-17-24(11-13-29(27)36-28-5-3-2-4-25(28)19-34)30(35)33-18-20-6-8-21(9-7-20)22-10-12-26-23(16-22)14-15-32-26/h2-17,19,31-32H,18H2,1H3,(H,33,35)
InChIKeyZXFQMMFNNMHDAK-UHFFFAOYSA-N
XLogP6.77
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
CID 141342691
4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide
CID 145277377
N-[(3-fluorophenyl)methyl]-1H-indole-5-carboxamide
CID 63716942
N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide
CID 142981921
1-[4-(1H-indol-5-yl)phenyl]ethanone
CID 82039796
N-[(3-chloro-4-fluorophenyl)methyl]-1H-indole-5-carboxamide
CID 63718652
N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-5-carboxamide
CID 154860077
4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 56850410
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-indole-5-carboxamide
CID 138674551
N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
CID 63716738
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
N-prop-2-ynyl-1H-indole-5-carboxamide
CID 63717307

Frequently Asked Questions

What is the IUPAC name of 4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide?
The IUPAC name of 4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide (CID 166864897) is 4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide.
What is the SMILES notation for 4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide?
The canonical SMILES for 4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide is CNc1cc(C(=O)NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)ccc1Sc1ccccc1C=O.
What is the InChIKey of 4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide?
The InChIKey is ZXFQMMFNNMHDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2S/c1-31-27-17-24(11-13-29(27)36-28-5-3-2-4-25(28)19-34)30(35)33-18-20-6-8-21(9-7-20)22-10-12-26-23(16-22)14-15-32-26/h2-17,19,31-32H,18H2,1H3,(H,33,35).
What are the key properties of 4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide?
4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide has a molecular weight of 491.62 g/mol, XLogP of 6.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide is sourced from PubChem (CID 166864897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).