3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one

C17H24N2O2 — CID 95249705

IUPAC3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2CCC[C@H](C)CC2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C17H24N2O2/c1-11-5-4-9-19(10-8-11)17(21)16-12(2)15-13(18-16)6-3-7-14(15)20/h11,18H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyGXBHOLRBGYYCHS-NSHDSACASA-N
MW288.39 g/mol
LogP3.10
Rot. Bonds1

About 3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one

3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one (PubChem CID 95249705) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
PubChem CID95249705
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2CCC[C@H](C)CC2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C17H24N2O2/c1-11-5-4-9-19(10-8-11)17(21)16-12(2)15-13(18-16)6-3-7-14(15)20/h11,18H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyGXBHOLRBGYYCHS-NSHDSACASA-N
XLogP3.10
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one (CID 95249705) is 3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one is Cc1c(C(=O)N2CCC[C@H](C)CC2)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is GXBHOLRBGYYCHS-NSHDSACASA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11-5-4-9-19(10-8-11)17(21)16-12(2)15-13(18-16)6-3-7-14(15)20/h11,18H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 288.39 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4S)-4-methylazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 95249705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).