N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide

C15H13ClN4O2S — CID 54087363

IUPACN-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)ccc(Oc3cccs3)c2[nH]1
InChIInChI=1S/C15H13ClN4O2S/c1-20(15(17)18)14(21)10-7-8-9(16)4-5-11(13(8)19-10)22-12-3-2-6-23-12/h2-7,19H,1H3,(H3,17,18)
InChIKeyMRKNPUPHTPGUCG-UHFFFAOYSA-N
MW348.82 g/mol
LogP3.64
Rot. Bonds3

About N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide

N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide (PubChem CID 54087363) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide
PubChem CID54087363
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC NameN-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)ccc(Oc3cccs3)c2[nH]1
InChIInChI=1S/C15H13ClN4O2S/c1-20(15(17)18)14(21)10-7-8-9(16)4-5-11(13(8)19-10)22-12-3-2-6-23-12/h2-7,19H,1H3,(H3,17,18)
InChIKeyMRKNPUPHTPGUCG-UHFFFAOYSA-N
XLogP3.64
TPSA95.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide (CID 54087363) is N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)ccc(Oc3cccs3)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide?
The InChIKey is MRKNPUPHTPGUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-20(15(17)18)14(21)10-7-8-9(16)4-5-11(13(8)19-10)22-12-3-2-6-23-12/h2-7,19H,1H3,(H3,17,18).
What are the key properties of N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide?
N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide has a molecular weight of 348.82 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide is sourced from PubChem (CID 54087363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).