4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride

C13H16Cl2N4O2 — CID 70214924

IUPAC4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\CCCO)NC(=O)c1cc2c(Cl)cccc2[nH]1
InChIInChI=1S/C13H15ClN4O2.ClH/c14-9-3-1-4-10-8(9)7-11(17-10)12(20)18-13(15)16-5-2-6-19;/h1,3-4,7,17,19H,2,5-6H2,(H3,15,16,18,20);1H
InChIKeyMTCXROCTPGTWNN-UHFFFAOYSA-N
MW331.20 g/mol
LogP1.67
Rot. Bonds4

About 4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride

4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride (PubChem CID 70214924) has the molecular formula C13H16Cl2N4O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride
PubChem CID70214924
Molecular FormulaC13H16Cl2N4O2
Molecular Weight331.20 g/mol
Exact Mass330.07
IUPAC Name4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\CCCO)NC(=O)c1cc2c(Cl)cccc2[nH]1
InChIInChI=1S/C13H15ClN4O2.ClH/c14-9-3-1-4-10-8(9)7-11(17-10)12(20)18-13(15)16-5-2-6-19;/h1,3-4,7,17,19H,2,5-6H2,(H3,15,16,18,20);1H
InChIKeyMTCXROCTPGTWNN-UHFFFAOYSA-N
XLogP1.67
TPSA103.50 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 51.67
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 4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of 4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride (CID 70214924) is 4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride is Cl.N/C(=N\CCCO)NC(=O)c1cc2c(Cl)cccc2[nH]1.
What is the InChIKey of 4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is MTCXROCTPGTWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2.ClH/c14-9-3-1-4-10-8(9)7-11(17-10)12(20)18-13(15)16-5-2-6-19;/h1,3-4,7,17,19H,2,5-6H2,(H3,15,16,18,20);1H.
What are the key properties of 4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride?
4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 331.20 g/mol, XLogP of 1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 70214924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).