4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

C12H15N5O — CID 67645266

IUPAC4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(CN)cccc2[nH]1
InChIInChI=1S/C12H15N5O/c1-15-12(14)17-11(18)10-5-8-7(6-13)3-2-4-9(8)16-10/h2-5,16H,6,13H2,1H3,(H3,14,15,17,18)
InChIKeyDOLCXLFTAAXOAM-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.30
Rot. Bonds2

About 4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (PubChem CID 67645266) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
PubChem CID67645266
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(CN)cccc2[nH]1
InChIInChI=1S/C12H15N5O/c1-15-12(14)17-11(18)10-5-8-7(6-13)3-2-4-9(8)16-10/h2-5,16H,6,13H2,1H3,(H3,14,15,17,18)
InChIKeyDOLCXLFTAAXOAM-UHFFFAOYSA-N
XLogP0.30
TPSA109.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.30
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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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (CID 67645266) is 4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(CN)cccc2[nH]1.
What is the InChIKey of 4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The InChIKey is DOLCXLFTAAXOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-15-12(14)17-11(18)10-5-8-7(6-13)3-2-4-9(8)16-10/h2-5,16H,6,13H2,1H3,(H3,14,15,17,18).
What are the key properties of 4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide has a molecular weight of 245.29 g/mol, XLogP of 0.30, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 67645266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).