N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide

C26H33N3O2 — CID 164539872

IUPACN-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide
SMILESCc1[nH]c2ccccc2c1C(N)=O.c1ccc(N(CC2COC2)C2CCCCC2)cc1
InChIInChI=1S/C16H23NO.C10H10N2O/c1-3-7-15(8-4-1)17(11-14-12-18-13-14)16-9-5-2-6-10-16;1-6-9(10(11)13)7-4-2-3-5-8(7)12-6/h1,3-4,7-8,14,16H,2,5-6,9-13H2;2-5,12H,1H3,(H2,11,13)
InChIKeyUZCUXQQJXLLNNX-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.05
Rot. Bonds5

About N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide

N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide (PubChem CID 164539872) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide
PubChem CID164539872
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC NameN-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide
SMILESCc1[nH]c2ccccc2c1C(N)=O.c1ccc(N(CC2COC2)C2CCCCC2)cc1
InChIInChI=1S/C16H23NO.C10H10N2O/c1-3-7-15(8-4-1)17(11-14-12-18-13-14)16-9-5-2-6-10-16;1-6-9(10(11)13)7-4-2-3-5-8(7)12-6/h1,3-4,7-8,14,16H,2,5-6,9-13H2;2-5,12H,1H3,(H2,11,13)
InChIKeyUZCUXQQJXLLNNX-UHFFFAOYSA-N
XLogP5.05
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide?
The IUPAC name of N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide (CID 164539872) is N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide is Cc1[nH]c2ccccc2c1C(N)=O.c1ccc(N(CC2COC2)C2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide?
The InChIKey is UZCUXQQJXLLNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.C10H10N2O/c1-3-7-15(8-4-1)17(11-14-12-18-13-14)16-9-5-2-6-10-16;1-6-9(10(11)13)7-4-2-3-5-8(7)12-6/h1,3-4,7-8,14,16H,2,5-6,9-13H2;2-5,12H,1H3,(H2,11,13).
What are the key properties of N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide?
N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(oxetan-3-ylmethyl)aniline;2-methyl-1H-indole-3-carboxamide is sourced from PubChem (CID 164539872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).