5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide

C17H13Cl2N3O — CID 6878229

IUPAC5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H13Cl2N3O/c1-10-14-8-13(19)6-7-15(14)21-16(10)17(23)22-20-9-11-2-4-12(18)5-3-11/h2-9,21H,1H3,(H,22,23)/b20-9+
InChIKeyREXMZSQADVETQQ-AWQFTUOYSA-N
MW346.22 g/mol
LogP4.55
Rot. Bonds3

About 5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide

5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide (PubChem CID 6878229) has the molecular formula C17H13Cl2N3O and a molecular weight of 346.22 g/mol. Its IUPAC name is 5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide
PubChem CID6878229
Molecular FormulaC17H13Cl2N3O
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H13Cl2N3O/c1-10-14-8-13(19)6-7-15(14)21-16(10)17(23)22-20-9-11-2-4-12(18)5-3-11/h2-9,21H,1H3,(H,22,23)/b20-9+
InChIKeyREXMZSQADVETQQ-AWQFTUOYSA-N
XLogP4.55
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide (CID 6878229) is 5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide is Cc1c(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide?
The InChIKey is REXMZSQADVETQQ-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O/c1-10-14-8-13(19)6-7-15(14)21-16(10)17(23)22-20-9-11-2-4-12(18)5-3-11/h2-9,21H,1H3,(H,22,23)/b20-9+.
What are the key properties of 5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide?
5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide has a molecular weight of 346.22 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 6878229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).