prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate

C22H24N2O4 — CID 158977741

IUPACprop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(C)c(C)cc1C(=O)N1c2ccccc2C[C@H]1CO
InChIInChI=1S/C22H24N2O4/c1-4-9-28-22(27)23-19-11-15(3)14(2)10-18(19)21(26)24-17(13-25)12-16-7-5-6-8-20(16)24/h4-8,10-11,17,25H,1,9,12-13H2,2-3H3,(H,23,27)/t17-/m0/s1
InChIKeyVHEPKFXKFURAQH-KRWDZBQOSA-N
MW380.44 g/mol
LogP3.60
Rot. Bonds5

About prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate

prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate (PubChem CID 158977741) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate
PubChem CID158977741
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameprop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(C)c(C)cc1C(=O)N1c2ccccc2C[C@H]1CO
InChIInChI=1S/C22H24N2O4/c1-4-9-28-22(27)23-19-11-15(3)14(2)10-18(19)21(26)24-17(13-25)12-16-7-5-6-8-20(16)24/h4-8,10-11,17,25H,1,9,12-13H2,2-3H3,(H,23,27)/t17-/m0/s1
InChIKeyVHEPKFXKFURAQH-KRWDZBQOSA-N
XLogP3.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 156673673
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prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
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prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
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prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate
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tert-butyl N-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]carbamate
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prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
CID 166498211
(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
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prop-2-enyl N-(2,4-dimethoxyphenyl)carbamate
CID 91737375
prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate
CID 6710054
prop-2-enyl N-(2-iodo-4-methylphenyl)carbamate
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(2-methoxyphenyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate (CID 158977741) is prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate is C=CCOC(=O)Nc1cc(C)c(C)cc1C(=O)N1c2ccccc2C[C@H]1CO.
What is the InChIKey of prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate?
The InChIKey is VHEPKFXKFURAQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-9-28-22(27)23-19-11-15(3)14(2)10-18(19)21(26)24-17(13-25)12-16-7-5-6-8-20(16)24/h4-8,10-11,17,25H,1,9,12-13H2,2-3H3,(H,23,27)/t17-/m0/s1.
What are the key properties of prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate?
prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate has a molecular weight of 380.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate is sourced from PubChem (CID 158977741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).