2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine

C17H15N3O — CID 79960161

IUPAC2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCc1cc2ccccc2n1Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C17H15N3O/c1-11-8-12-4-2-3-5-15(12)20(11)10-17-19-14-9-13(18)6-7-16(14)21-17/h2-9H,10,18H2,1H3
InChIKeyQEQIQUNKHJSSII-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.72
Rot. Bonds2

About 2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine

2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine (PubChem CID 79960161) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine
PubChem CID79960161
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCc1cc2ccccc2n1Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C17H15N3O/c1-11-8-12-4-2-3-5-15(12)20(11)10-17-19-14-9-13(18)6-7-16(14)21-17/h2-9H,10,18H2,1H3
InChIKeyQEQIQUNKHJSSII-UHFFFAOYSA-N
XLogP3.72
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79960177
2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79973306
2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79964558
2-[(2-methylphenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79972347
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79964659
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylbenzimidazol-5-amine
CID 106376371
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 114462412
4-[2-(2-methylindol-1-yl)ethyl]aniline
CID 43519624
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959744
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79959773
2-[4-[(5-amino-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]ethanol
CID 79964992
2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964128

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine (CID 79960161) is 2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine is Cc1cc2ccccc2n1Cc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is QEQIQUNKHJSSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-11-8-12-4-2-3-5-15(12)20(11)10-17-19-14-9-13(18)6-7-16(14)21-17/h2-9H,10,18H2,1H3.
What are the key properties of 2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine?
2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 277.33 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79960161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).