N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide

C16H18N6O — CID 42626110

IUPACN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C16H18N6O/c17-16(19-7-3-5-12-9-18-10-20-12)22-15(23)14-8-11-4-1-2-6-13(11)21-14/h1-2,4,6,8-10,21H,3,5,7H2,(H,18,20)(H3,17,19,22,23)
InChIKeyXHPXJEMBVQVQEF-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.57
Rot. Bonds5

About N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide

N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide (PubChem CID 42626110) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide
PubChem CID42626110
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC NameN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C16H18N6O/c17-16(19-7-3-5-12-9-18-10-20-12)22-15(23)14-8-11-4-1-2-6-13(11)21-14/h1-2,4,6,8-10,21H,3,5,7H2,(H,18,20)(H3,17,19,22,23)
InChIKeyXHPXJEMBVQVQEF-UHFFFAOYSA-N
XLogP1.57
TPSA111.95 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide (CID 42626110) is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide is N/C(=N\CCCc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide?
The InChIKey is XHPXJEMBVQVQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c17-16(19-7-3-5-12-9-18-10-20-12)22-15(23)14-8-11-4-1-2-6-13(11)21-14/h1-2,4,6,8-10,21H,3,5,7H2,(H,18,20)(H3,17,19,22,23).
What are the key properties of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide?
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 42626110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).