3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one

C27H24N6O — CID 3175176

IUPAC3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1
InChIInChI=1S/C27H24N6O/c1-18-11-12-23-21(15-18)16-22(27(34)28-23)25(32-14-13-20-9-5-6-10-24(20)32)26-29-30-31-33(26)17-19-7-3-2-4-8-19/h2-12,15-16,25H,13-14,17H2,1H3,(H,28,34)
InChIKeyISGMIHLSQOEQFW-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.02
Rot. Bonds5

About 3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3175176) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3175176
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1
InChIInChI=1S/C27H24N6O/c1-18-11-12-23-21(15-18)16-22(27(34)28-23)25(32-14-13-20-9-5-6-10-24(20)32)26-29-30-31-33(26)17-19-7-3-2-4-8-19/h2-12,15-16,25H,13-14,17H2,1H3,(H,28,34)
InChIKeyISGMIHLSQOEQFW-UHFFFAOYSA-N
XLogP4.02
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 3175176) is 3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1.
What is the InChIKey of 3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is ISGMIHLSQOEQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O/c1-18-11-12-23-21(15-18)16-22(27(34)28-23)25(32-14-13-20-9-5-6-10-24(20)32)26-29-30-31-33(26)17-19-7-3-2-4-8-19/h2-12,15-16,25H,13-14,17H2,1H3,(H,28,34).
What are the key properties of 3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 448.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3175176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).