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

C23H29N3O2 — CID 34740755

IUPAC3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
SMILESCc1ccccc1CN1CCCN(C(=O)c2[nH]c3c(c2C)C(=O)CCC3)CC1
InChIInChI=1S/C23H29N3O2/c1-16-7-3-4-8-18(16)15-25-11-6-12-26(14-13-25)23(28)22-17(2)21-19(24-22)9-5-10-20(21)27/h3-4,7-8,24H,5-6,9-15H2,1-2H3
InChIKeyUTESETAJNXLIFC-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.50
Rot. Bonds3

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

3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one (PubChem CID 34740755) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
PubChem CID34740755
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
SMILESCc1ccccc1CN1CCCN(C(=O)c2[nH]c3c(c2C)C(=O)CCC3)CC1
InChIInChI=1S/C23H29N3O2/c1-16-7-3-4-8-18(16)15-25-11-6-12-26(14-13-25)23(28)22-17(2)21-19(24-22)9-5-10-20(21)27/h3-4,7-8,24H,5-6,9-15H2,1-2H3
InChIKeyUTESETAJNXLIFC-UHFFFAOYSA-N
XLogP3.50
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one (CID 34740755) is 3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one is Cc1ccccc1CN1CCCN(C(=O)c2[nH]c3c(c2C)C(=O)CCC3)CC1.
What is the InChIKey of 3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is UTESETAJNXLIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-16-7-3-4-8-18(16)15-25-11-6-12-26(14-13-25)23(28)22-17(2)21-19(24-22)9-5-10-20(21)27/h3-4,7-8,24H,5-6,9-15H2,1-2H3.
What are the key properties of 3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 379.50 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 34740755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).