6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one

C17H13N3O3 — CID 112523032

IUPAC6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one
SMILESCn1ccc2c(C(=O)n3c(=O)oc4cc(N)ccc43)cccc21
InChIInChI=1S/C17H13N3O3/c1-19-8-7-11-12(3-2-4-13(11)19)16(21)20-14-6-5-10(18)9-15(14)23-17(20)22/h2-9H,18H2,1H3
InChIKeyDTMHEKYBUQSSTA-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.36
Rot. Bonds1

About 6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one

6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one (PubChem CID 112523032) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one
PubChem CID112523032
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one
SMILESCn1ccc2c(C(=O)n3c(=O)oc4cc(N)ccc43)cccc21
InChIInChI=1S/C17H13N3O3/c1-19-8-7-11-12(3-2-4-13(11)19)16(21)20-14-6-5-10(18)9-15(14)23-17(20)22/h2-9H,18H2,1H3
InChIKeyDTMHEKYBUQSSTA-UHFFFAOYSA-N
XLogP2.36
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-methylindol-1-yl)-(1-methylindol-4-yl)methanone
CID 112526246
6-amino-3-(2,3-dimethylquinoxaline-6-carbonyl)-1,3-benzoxazol-2-one
CID 110662069
6-amino-3-(7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl)-1,3-benzoxazol-2-one
CID 112522972
6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724688
6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one
CID 112522920
5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one
CID 112525837
6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one
CID 110838408
6-amino-3-[2-(2-fluorophenyl)acetyl]-1,3-benzoxazol-2-one
CID 110662109
6-amino-3-(5-hydroxypentyl)-1,3-benzoxazol-2-one
CID 55053294
(1,1-dioxo-1,4-thiazinan-4-yl)-(1-methylindol-4-yl)methanone
CID 71879331
3-methyl-1-(1-methylindole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256600
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 6485818

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one (CID 112523032) is 6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one is Cn1ccc2c(C(=O)n3c(=O)oc4cc(N)ccc43)cccc21.
What is the InChIKey of 6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one?
The InChIKey is DTMHEKYBUQSSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-19-8-7-11-12(3-2-4-13(11)19)16(21)20-14-6-5-10(18)9-15(14)23-17(20)22/h2-9H,18H2,1H3.
What are the key properties of 6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one?
6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one has a molecular weight of 307.31 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 112523032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).