N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide

C12H14N4O2 — CID 54458270

IUPACN-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2ccc(OC)cc2[nH]1
InChIInChI=1S/C12H14N4O2/c1-16(12(13)14)11(17)10-5-7-3-4-8(18-2)6-9(7)15-10/h3-6,15H,1-2H3,(H3,13,14)
InChIKeyWZSYSTNIHBPEMH-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.14
Rot. Bonds2

About N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide

N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide (PubChem CID 54458270) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide
PubChem CID54458270
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2ccc(OC)cc2[nH]1
InChIInChI=1S/C12H14N4O2/c1-16(12(13)14)11(17)10-5-7-3-4-8(18-2)6-9(7)15-10/h3-6,15H,1-2H3,(H3,13,14)
InChIKeyWZSYSTNIHBPEMH-UHFFFAOYSA-N
XLogP1.14
TPSA95.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-6-methoxy-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide (CID 54458270) is N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2ccc(OC)cc2[nH]1.
What is the InChIKey of N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide?
The InChIKey is WZSYSTNIHBPEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-16(12(13)14)11(17)10-5-7-3-4-8(18-2)6-9(7)15-10/h3-6,15H,1-2H3,(H3,13,14).
What are the key properties of N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide?
N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 54458270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).