N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide

C26H23N3O2S — CID 176539209

IUPACN-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide
SMILESCC1(C)C(=C=O)N(CCc2ccsc2)c2cc(C(=O)Nc3c[nH]c4ccccc34)ccc21
InChIInChI=1S/C26H23N3O2S/c1-26(2)20-8-7-18(25(31)28-22-14-27-21-6-4-3-5-19(21)22)13-23(20)29(24(26)15-30)11-9-17-10-12-32-16-17/h3-8,10,12-14,16,27H,9,11H2,1-2H3,(H,28,31)
InChIKeyRYWQYZSGQSJTIP-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.54
Rot. Bonds5

About N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide

N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide (PubChem CID 176539209) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide.

Molecular Properties

Compound NameN-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide
PubChem CID176539209
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC NameN-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide
SMILESCC1(C)C(=C=O)N(CCc2ccsc2)c2cc(C(=O)Nc3c[nH]c4ccccc34)ccc21
InChIInChI=1S/C26H23N3O2S/c1-26(2)20-8-7-18(25(31)28-22-14-27-21-6-4-3-5-19(21)22)13-23(20)29(24(26)15-30)11-9-17-10-12-32-16-17/h3-8,10,12-14,16,27H,9,11H2,1-2H3,(H,28,31)
InChIKeyRYWQYZSGQSJTIP-UHFFFAOYSA-N
XLogP5.54
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide?
The IUPAC name of N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide (CID 176539209) is N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide.
What is the SMILES notation for N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide?
The canonical SMILES for N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide is CC1(C)C(=C=O)N(CCc2ccsc2)c2cc(C(=O)Nc3c[nH]c4ccccc34)ccc21.
What is the InChIKey of N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide?
The InChIKey is RYWQYZSGQSJTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-26(2)20-8-7-18(25(31)28-22-14-27-21-6-4-3-5-19(21)22)13-23(20)29(24(26)15-30)11-9-17-10-12-32-16-17/h3-8,10,12-14,16,27H,9,11H2,1-2H3,(H,28,31).
What are the key properties of N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide?
N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide is sourced from PubChem (CID 176539209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).