N-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide

C14H19N5O2 — CID 54554523

IUPACN-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(CCCN)C(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C14H19N5O2/c1-21-12-5-2-4-10-9(12)8-11(18-10)13(20)19(14(16)17)7-3-6-15/h2,4-5,8,18H,3,6-7,15H2,1H3,(H3,16,17)
InChIKeyZMFKZIJPTQBTOC-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.86
Rot. Bonds5

About N-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide

N-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide (PubChem CID 54554523) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide
PubChem CID54554523
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC NameN-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(CCCN)C(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C14H19N5O2/c1-21-12-5-2-4-10-9(12)8-11(18-10)13(20)19(14(16)17)7-3-6-15/h2,4-5,8,18H,3,6-7,15H2,1H3,(H3,16,17)
InChIKeyZMFKZIJPTQBTOC-UHFFFAOYSA-N
XLogP0.86
TPSA121.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.86
H-Bond Donors ≤ 54
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-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide (CID 54554523) is N-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide is [H]/N=C(\N)N(CCCN)C(=O)c1cc2c(OC)cccc2[nH]1.
What is the InChIKey of N-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is ZMFKZIJPTQBTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-21-12-5-2-4-10-9(12)8-11(18-10)13(20)19(14(16)17)7-3-6-15/h2,4-5,8,18H,3,6-7,15H2,1H3,(H3,16,17).
What are the key properties of N-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide?
N-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 289.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-carbamimidoyl-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 54554523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).