3-butyl-5-methylpyrano[4,3-b]indol-1-one

C16H17NO2 — CID 127032077

IUPAC3-butyl-5-methylpyrano[4,3-b]indol-1-one
SMILESCCCCc1cc2c(c(=O)o1)c1ccccc1n2C
InChIInChI=1S/C16H17NO2/c1-3-4-7-11-10-14-15(16(18)19-11)12-8-5-6-9-13(12)17(14)2/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyBAPPBSVZOAEOHB-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.63
Rot. Bonds3

About 3-butyl-5-methylpyrano[4,3-b]indol-1-one

3-butyl-5-methylpyrano[4,3-b]indol-1-one (PubChem CID 127032077) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-butyl-5-methylpyrano[4,3-b]indol-1-one.

Molecular Properties

Compound Name3-butyl-5-methylpyrano[4,3-b]indol-1-one
PubChem CID127032077
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-butyl-5-methylpyrano[4,3-b]indol-1-one
SMILESCCCCc1cc2c(c(=O)o1)c1ccccc1n2C
InChIInChI=1S/C16H17NO2/c1-3-4-7-11-10-14-15(16(18)19-11)12-8-5-6-9-13(12)17(14)2/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyBAPPBSVZOAEOHB-UHFFFAOYSA-N
XLogP3.63
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-methylpyrano[4,3-b]indol-1-one?
The IUPAC name of 3-butyl-5-methylpyrano[4,3-b]indol-1-one (CID 127032077) is 3-butyl-5-methylpyrano[4,3-b]indol-1-one.
What is the SMILES notation for 3-butyl-5-methylpyrano[4,3-b]indol-1-one?
The canonical SMILES for 3-butyl-5-methylpyrano[4,3-b]indol-1-one is CCCCc1cc2c(c(=O)o1)c1ccccc1n2C.
What is the InChIKey of 3-butyl-5-methylpyrano[4,3-b]indol-1-one?
The InChIKey is BAPPBSVZOAEOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-3-4-7-11-10-14-15(16(18)19-11)12-8-5-6-9-13(12)17(14)2/h5-6,8-10H,3-4,7H2,1-2H3.
What are the key properties of 3-butyl-5-methylpyrano[4,3-b]indol-1-one?
3-butyl-5-methylpyrano[4,3-b]indol-1-one has a molecular weight of 255.32 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-methylpyrano[4,3-b]indol-1-one is sourced from PubChem (CID 127032077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).