N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide

C12H15N5O — CID 67645013

IUPACN-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide
SMILESNCC/N=C(\N)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C12H15N5O/c13-5-6-15-12(14)17-11(18)10-7-8-3-1-2-4-9(8)16-10/h1-4,7,16H,5-6,13H2,(H3,14,15,17,18)
InChIKeyJVHPXMBVAPDJDR-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.17
Rot. Bonds3

About N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide

N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide (PubChem CID 67645013) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide
PubChem CID67645013
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC NameN-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide
SMILESNCC/N=C(\N)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C12H15N5O/c13-5-6-15-12(14)17-11(18)10-7-8-3-1-2-4-9(8)16-10/h1-4,7,16H,5-6,13H2,(H3,14,15,17,18)
InChIKeyJVHPXMBVAPDJDR-UHFFFAOYSA-N
XLogP0.17
TPSA109.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[N'-(3-aminopropyl)carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216346
N-(N'-propylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213587
3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid
CID 67645669
N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 70215864
N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 22097779
N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216341
N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 22097838
tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride
CID 70216919
N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride
CID 67645011
(1H-indole-2-carbonylamino)thiourea
CID 15483527
N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
CID 67846222
5-amino-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215186

Frequently Asked Questions

What is the IUPAC name of N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide (CID 67645013) is N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide is NCC/N=C(\N)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide?
The InChIKey is JVHPXMBVAPDJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c13-5-6-15-12(14)17-11(18)10-7-8-3-1-2-4-9(8)16-10/h1-4,7,16H,5-6,13H2,(H3,14,15,17,18).
What are the key properties of N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide?
N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide has a molecular weight of 245.29 g/mol, XLogP of 0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67645013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).