N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide

C17H22N4O3 — CID 70216262

IUPACN-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide
SMILESN/C(=N\CCOC1CCCCO1)NC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H22N4O3/c18-17(19-8-10-24-15-7-3-4-9-23-15)21-16(22)13-11-20-14-6-2-1-5-12(13)14/h1-2,5-6,11,15,20H,3-4,7-10H2,(H3,18,19,21,22)
InChIKeyJUQUDTDZBQIGMC-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.76
Rot. Bonds5

About N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide

N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide (PubChem CID 70216262) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide
PubChem CID70216262
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide
SMILESN/C(=N\CCOC1CCCCO1)NC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H22N4O3/c18-17(19-8-10-24-15-7-3-4-9-23-15)21-16(22)13-11-20-14-6-2-1-5-12(13)14/h1-2,5-6,11,15,20H,3-4,7-10H2,(H3,18,19,21,22)
InChIKeyJUQUDTDZBQIGMC-UHFFFAOYSA-N
XLogP1.76
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide?
The IUPAC name of N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide (CID 70216262) is N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide is N/C(=N\CCOC1CCCCO1)NC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide?
The InChIKey is JUQUDTDZBQIGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c18-17(19-8-10-24-15-7-3-4-9-23-15)21-16(22)13-11-20-14-6-2-1-5-12(13)14/h1-2,5-6,11,15,20H,3-4,7-10H2,(H3,18,19,21,22).
What are the key properties of N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide?
N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 70216262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).