N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide

C11H11ClN4O — CID 54494173

IUPACN-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C11H11ClN4O/c1-16(11(13)14)10(17)8-5-6-3-2-4-7(12)9(6)15-8/h2-5,15H,1H3,(H3,13,14)
InChIKeyXXWRSHWRIICIQZ-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.79
Rot. Bonds1

About N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide

N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide (PubChem CID 54494173) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide
PubChem CID54494173
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC NameN-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C11H11ClN4O/c1-16(11(13)14)10(17)8-5-6-3-2-4-7(12)9(6)15-8/h2-5,15H,1H3,(H3,13,14)
InChIKeyXXWRSHWRIICIQZ-UHFFFAOYSA-N
XLogP1.79
TPSA85.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide (CID 54494173) is N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2cccc(Cl)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is XXWRSHWRIICIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-16(11(13)14)10(17)8-5-6-3-2-4-7(12)9(6)15-8/h2-5,15H,1H3,(H3,13,14).
What are the key properties of N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide?
N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 250.69 g/mol, XLogP of 1.79, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 54494173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).