3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one

C21H31NO3 — CID 18888313

IUPAC3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one
SMILESCCCCCCCCCN1C(=O)C(O)(CC(C)=O)c2cccc(C)c21
InChIInChI=1S/C21H31NO3/c1-4-5-6-7-8-9-10-14-22-19-16(2)12-11-13-18(19)21(25,20(22)24)15-17(3)23/h11-13,25H,4-10,14-15H2,1-3H3
InChIKeyFUIHPIVPXSSVHC-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.26
Rot. Bonds10

About 3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one

3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one (PubChem CID 18888313) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one
PubChem CID18888313
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one
SMILESCCCCCCCCCN1C(=O)C(O)(CC(C)=O)c2cccc(C)c21
InChIInChI=1S/C21H31NO3/c1-4-5-6-7-8-9-10-14-22-19-16(2)12-11-13-18(19)21(25,20(22)24)15-17(3)23/h11-13,25H,4-10,14-15H2,1-3H3
InChIKeyFUIHPIVPXSSVHC-UHFFFAOYSA-N
XLogP4.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 41254776
7-chloro-3-hydroxy-1-octyl-3-(2-oxopropyl)indol-2-one
CID 18888515
1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888396
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
7-chloro-3-hydroxy-1-[3-(2-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888558
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3-(2-oxopropyl)indol-2-one
CID 51921804
3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-propylindol-2-one
CID 18888342
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 6499655
1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 18888271
(3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one
CID 41254791
(3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
CID 41015525
1-[(4-hexoxyphenyl)methyl]-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888365

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one?
The IUPAC name of 3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one (CID 18888313) is 3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one is CCCCCCCCCN1C(=O)C(O)(CC(C)=O)c2cccc(C)c21.
What is the InChIKey of 3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one?
The InChIKey is FUIHPIVPXSSVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-4-5-6-7-8-9-10-14-22-19-16(2)12-11-13-18(19)21(25,20(22)24)15-17(3)23/h11-13,25H,4-10,14-15H2,1-3H3.
What are the key properties of 3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one?
3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one has a molecular weight of 345.48 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 18888313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).