(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one

C19H18ClNO2 — CID 97033010

IUPAC(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
SMILESC=CC[C@]1(Cl)C(=O)N(Cc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C19H18ClNO2/c1-3-12-19(20)16-6-4-5-7-17(16)21(18(19)22)13-14-8-10-15(23-2)11-9-14/h3-11H,1,12-13H2,2H3/t19-/m1/s1
InChIKeyKQCDTPYDFXMYJA-LJQANCHMSA-N
MW327.81 g/mol
LogP4.25
Rot. Bonds5

About (3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one

(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one (PubChem CID 97033010) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is (3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
PubChem CID97033010
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
SMILESC=CC[C@]1(Cl)C(=O)N(Cc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C19H18ClNO2/c1-3-12-19(20)16-6-4-5-7-17(16)21(18(19)22)13-14-8-10-15(23-2)11-9-14/h3-11H,1,12-13H2,2H3/t19-/m1/s1
InChIKeyKQCDTPYDFXMYJA-LJQANCHMSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 24862080
(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
CID 102179958
(1S,2R)-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 102289299
(3R)-1-benzyl-3-(N-hydroxyanilino)-3-[(4-methoxyphenyl)methyl]indol-2-one
CID 56934766
1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one
CID 46845600
(5S)-5-but-3-yn-2-yl-1-[(4-methoxyphenyl)methyl]-3-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 138616013
1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one
CID 46845735
3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]-3H-quinoxalin-2-one
CID 70055125
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 3150787

Frequently Asked Questions

What is the IUPAC name of (3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one?
The IUPAC name of (3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one (CID 97033010) is (3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one.
What is the SMILES notation for (3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one?
The canonical SMILES for (3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one is C=CC[C@]1(Cl)C(=O)N(Cc2ccc(OC)cc2)c2ccccc21.
What is the InChIKey of (3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one?
The InChIKey is KQCDTPYDFXMYJA-LJQANCHMSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-3-12-19(20)16-6-4-5-7-17(16)21(18(19)22)13-14-8-10-15(23-2)11-9-14/h3-11H,1,12-13H2,2H3/t19-/m1/s1.
What are the key properties of (3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one?
(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one has a molecular weight of 327.81 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one is sourced from PubChem (CID 97033010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).