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

C17H15N3O — CID 79960177

IUPAC2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCc1ccc2c(ccn2Cc2nc3cc(N)ccc3o2)c1
InChIInChI=1S/C17H15N3O/c1-11-2-4-15-12(8-11)6-7-20(15)10-17-19-14-9-13(18)3-5-16(14)21-17/h2-9H,10,18H2,1H3
InChIKeySNCAILVMZFWHPO-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.72
Rot. Bonds2

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

2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine (PubChem CID 79960177) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine
PubChem CID79960177
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCc1ccc2c(ccn2Cc2nc3cc(N)ccc3o2)c1
InChIInChI=1S/C17H15N3O/c1-11-2-4-15-12(8-11)6-7-20(15)10-17-19-14-9-13(18)3-5-16(14)21-17/h2-9H,10,18H2,1H3
InChIKeySNCAILVMZFWHPO-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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine (CID 79960177) is 2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine is Cc1ccc2c(ccn2Cc2nc3cc(N)ccc3o2)c1.
What is the InChIKey of 2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is SNCAILVMZFWHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-11-2-4-15-12(8-11)6-7-20(15)10-17-19-14-9-13(18)3-5-16(14)21-17/h2-9H,10,18H2,1H3.
What are the key properties of 2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine?
2-[(5-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-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79960177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).