N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide

C18H21N5O2 — CID 91792020

IUPACN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)c2ccc3cc[nH]c3c2)C1
InChIInChI=1S/C18H21N5O2/c1-2-23-16(10-24)21-22-17(23)13-7-14(8-13)20-18(25)12-4-3-11-5-6-19-15(11)9-12/h3-6,9,13-14,19,24H,2,7-8,10H2,1H3,(H,20,25)
InChIKeyJTQDUAATEHQJGP-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.95
Rot. Bonds5

About N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide

N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide (PubChem CID 91792020) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound NameN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide
PubChem CID91792020
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)c2ccc3cc[nH]c3c2)C1
InChIInChI=1S/C18H21N5O2/c1-2-23-16(10-24)21-22-17(23)13-7-14(8-13)20-18(25)12-4-3-11-5-6-19-15(11)9-12/h3-6,9,13-14,19,24H,2,7-8,10H2,1H3,(H,20,25)
InChIKeyJTQDUAATEHQJGP-UHFFFAOYSA-N
XLogP1.95
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide?
The IUPAC name of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide (CID 91792020) is N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide.
What is the SMILES notation for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide?
The canonical SMILES for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide is CCn1c(CO)nnc1C1CC(NC(=O)c2ccc3cc[nH]c3c2)C1.
What is the InChIKey of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide?
The InChIKey is JTQDUAATEHQJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-2-23-16(10-24)21-22-17(23)13-7-14(8-13)20-18(25)12-4-3-11-5-6-19-15(11)9-12/h3-6,9,13-14,19,24H,2,7-8,10H2,1H3,(H,20,25).
What are the key properties of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide?
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 91792020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).