N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide

C15H20N4O — CID 174285992

IUPACN-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(/NC(=O)c1cc2ccccc2[nH]1)N(C)CCCC
InChIInChI=1S/C15H20N4O/c1-3-4-9-19(2)15(16)18-14(20)13-10-11-7-5-6-8-12(11)17-13/h5-8,10,17H,3-4,9H2,1-2H3,(H2,16,18,20)
InChIKeyKZOODJAKFQUCLI-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.56
Rot. Bonds4

About N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide

N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide (PubChem CID 174285992) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide
PubChem CID174285992
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC NameN-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(/NC(=O)c1cc2ccccc2[nH]1)N(C)CCCC
InChIInChI=1S/C15H20N4O/c1-3-4-9-19(2)15(16)18-14(20)13-10-11-7-5-6-8-12(11)17-13/h5-8,10,17H,3-4,9H2,1-2H3,(H2,16,18,20)
InChIKeyKZOODJAKFQUCLI-UHFFFAOYSA-N
XLogP2.56
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[butyl(methyl)sulfamoyl]phenyl]-1H-indole-2-carboxamide
CID 9223899
N-(N'-propylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213587
N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216341
N-ethyl-N-methyl-1H-indole-2-carboxamide
CID 43421002
N-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]-1H-indole-2-carboxamide
CID 67668385
N-(cyanomethyl)-1H-indole-2-carboxamide
CID 61260784
N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 22097779
butyl 1H-indole-2-carboxylate
CID 54052397
N-[1-(2,6-dimethoxy-4-methylphenyl)pentylcarbamoyl-methylcarbamoyl]-1H-indole-2-carboxamide
CID 67668387
5-amino-N-butyl-N-methyl-1H-indole-2-carboxamide
CID 62058452
N-butyl-5-fluoro-N-methyl-1H-indole-2-carboxamide
CID 17019825
N-butyl-6-chloro-N-methyl-1H-indole-2-carboxamide
CID 47169296

Frequently Asked Questions

What is the IUPAC name of N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The IUPAC name of N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide (CID 174285992) is N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide is [H]/N=C(/NC(=O)c1cc2ccccc2[nH]1)N(C)CCCC.
What is the InChIKey of N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The InChIKey is KZOODJAKFQUCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-3-4-9-19(2)15(16)18-14(20)13-10-11-7-5-6-8-12(11)17-13/h5-8,10,17H,3-4,9H2,1-2H3,(H2,16,18,20).
What are the key properties of N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide?
N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N-butyl-N-methylcarbamimidoyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 174285992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).