3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide

C19H28N2O3 — CID 94131690

IUPAC3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
SMILESCc1c(C(=O)NCCO[C@H]2CCCCC2C)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C19H28N2O3/c1-12-6-3-4-9-16(12)24-11-10-20-19(23)18-13(2)17-14(21-18)7-5-8-15(17)22/h12,16,21H,3-11H2,1-2H3,(H,20,23)/t12?,16-/m0/s1
InChIKeyKHXWMSRRDJYIIY-INSVYWFGSA-N
MW332.44 g/mol
LogP3.17
Rot. Bonds5

About 3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide

3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide (PubChem CID 94131690) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
PubChem CID94131690
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
SMILESCc1c(C(=O)NCCO[C@H]2CCCCC2C)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C19H28N2O3/c1-12-6-3-4-9-16(12)24-11-10-20-19(23)18-13(2)17-14(21-18)7-5-8-15(17)22/h12,16,21H,3-11H2,1-2H3,(H,20,23)/t12?,16-/m0/s1
InChIKeyKHXWMSRRDJYIIY-INSVYWFGSA-N
XLogP3.17
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The IUPAC name of 3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide (CID 94131690) is 3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The canonical SMILES for 3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide is Cc1c(C(=O)NCCO[C@H]2CCCCC2C)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The InChIKey is KHXWMSRRDJYIIY-INSVYWFGSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12-6-3-4-9-16(12)24-11-10-20-19(23)18-13(2)17-14(21-18)7-5-8-15(17)22/h12,16,21H,3-11H2,1-2H3,(H,20,23)/t12?,16-/m0/s1.
What are the key properties of 3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide has a molecular weight of 332.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide is sourced from PubChem (CID 94131690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).