4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline

C26H22N4S — CID 137102453

IUPAC4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline
SMILES[H]/N=C(/c1cc2c(-c3ccsc3)cccc2[nH]1)c1cc(-c2cncc(CC)c2)ccc1N
InChIInChI=1S/C26H22N4S/c1-2-16-10-19(14-29-13-16)17-6-7-23(27)22(11-17)26(28)25-12-21-20(18-8-9-31-15-18)4-3-5-24(21)30-25/h3-15,28,30H,2,27H2,1H3/b28-26+
InChIKeyQNHYMZZSTMIDQD-BYCLXTJYSA-N
MW422.56 g/mol
LogP6.52
Rot. Bonds5

About 4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline

4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline (PubChem CID 137102453) has the molecular formula C26H22N4S and a molecular weight of 422.56 g/mol. Its IUPAC name is 4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline.

Molecular Properties

Compound Name4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline
PubChem CID137102453
Molecular FormulaC26H22N4S
Molecular Weight422.56 g/mol
Exact Mass422.16
IUPAC Name4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline
SMILES[H]/N=C(/c1cc2c(-c3ccsc3)cccc2[nH]1)c1cc(-c2cncc(CC)c2)ccc1N
InChIInChI=1S/C26H22N4S/c1-2-16-10-19(14-29-13-16)17-6-7-23(27)22(11-17)26(28)25-12-21-20(18-8-9-31-15-18)4-3-5-24(21)30-25/h3-15,28,30H,2,27H2,1H3/b28-26+
InChIKeyQNHYMZZSTMIDQD-BYCLXTJYSA-N
XLogP6.52
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline
CID 145248018
N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137113451
N-(1-cyclopropylethenyl)-5-[6-methyl-5-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)-3-pyridinyl]pyridin-3-amine
CID 145245520
5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine
CID 145245654
6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine
CID 145247953
N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]pentanamide
CID 137115257
N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide
CID 137037803
N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide
CID 137143194
2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline
CID 142077078
3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol
CID 142077054
N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137041668
5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol
CID 137115075

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline?
The IUPAC name of 4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline (CID 137102453) is 4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline.
What is the SMILES notation for 4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline?
The canonical SMILES for 4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline is [H]/N=C(/c1cc2c(-c3ccsc3)cccc2[nH]1)c1cc(-c2cncc(CC)c2)ccc1N.
What is the InChIKey of 4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline?
The InChIKey is QNHYMZZSTMIDQD-BYCLXTJYSA-N. The full InChI is InChI=1S/C26H22N4S/c1-2-16-10-19(14-29-13-16)17-6-7-23(27)22(11-17)26(28)25-12-21-20(18-8-9-31-15-18)4-3-5-24(21)30-25/h3-15,28,30H,2,27H2,1H3/b28-26+.
What are the key properties of 4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline?
4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline has a molecular weight of 422.56 g/mol, XLogP of 6.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline is sourced from PubChem (CID 137102453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).