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

C16H21NO3 — CID 41254776

IUPAC(3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
SMILESCCCCN1C(=O)[C@@](O)(CC(C)=O)c2cccc(C)c21
InChIInChI=1S/C16H21NO3/c1-4-5-9-17-14-11(2)7-6-8-13(14)16(20,15(17)19)10-12(3)18/h6-8,20H,4-5,9-10H2,1-3H3/t16-/m1/s1
InChIKeyVJQHGSDTEDOXML-MRXNPFEDSA-N
MW275.35 g/mol
LogP2.31
Rot. Bonds5

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

(3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one (PubChem CID 41254776) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name(3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
PubChem CID41254776
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
SMILESCCCCN1C(=O)[C@@](O)(CC(C)=O)c2cccc(C)c21
InChIInChI=1S/C16H21NO3/c1-4-5-9-17-14-11(2)7-6-8-13(14)16(20,15(17)19)10-12(3)18/h6-8,20H,4-5,9-10H2,1-3H3/t16-/m1/s1
InChIKeyVJQHGSDTEDOXML-MRXNPFEDSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one
CID 18888313
1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888396
7-chloro-3-hydroxy-1-octyl-3-(2-oxopropyl)indol-2-one
CID 18888515
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
1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 18888271
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-4,4,8-trimethyl-3H-quinolin-2-one
CID 90705509
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one?
The IUPAC name of (3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one (CID 41254776) is (3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for (3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for (3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one is CCCCN1C(=O)[C@@](O)(CC(C)=O)c2cccc(C)c21.
What is the InChIKey of (3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one?
The InChIKey is VJQHGSDTEDOXML-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-5-9-17-14-11(2)7-6-8-13(14)16(20,15(17)19)10-12(3)18/h6-8,20H,4-5,9-10H2,1-3H3/t16-/m1/s1.
What are the key properties of (3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one?
(3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 41254776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).