N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide

C16H22N2O — CID 113205023

IUPACN-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide
SMILESCCCCN(C)C(=O)c1[nH]c2cc(C)ccc2c1C
InChIInChI=1S/C16H22N2O/c1-5-6-9-18(4)16(19)15-12(3)13-8-7-11(2)10-14(13)17-15/h7-8,10,17H,5-6,9H2,1-4H3
InChIKeyPFXCNOIQVOZJOR-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.66
Rot. Bonds4

About N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide

N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide (PubChem CID 113205023) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide
PubChem CID113205023
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC NameN-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide
SMILESCCCCN(C)C(=O)c1[nH]c2cc(C)ccc2c1C
InChIInChI=1S/C16H22N2O/c1-5-6-9-18(4)16(19)15-12(3)13-8-7-11(2)10-14(13)17-15/h7-8,10,17H,5-6,9H2,1-4H3
InChIKeyPFXCNOIQVOZJOR-UHFFFAOYSA-N
XLogP3.66
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide?
The IUPAC name of N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide (CID 113205023) is N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide?
The canonical SMILES for N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide is CCCCN(C)C(=O)c1[nH]c2cc(C)ccc2c1C.
What is the InChIKey of N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide?
The InChIKey is PFXCNOIQVOZJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-5-6-9-18(4)16(19)15-12(3)13-8-7-11(2)10-14(13)17-15/h7-8,10,17H,5-6,9H2,1-4H3.
What are the key properties of N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide?
N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide has a molecular weight of 258.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 113205023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).