1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone

C27H29NO3 — CID 59636864

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone
SMILESC=CCc1c(C(C)(C)C)[nH]c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc12
InChIInChI=1S/C27H29NO3/c1-5-6-19-20-13-17(7-9-21(20)28-25(19)26(2,3)4)14-24(29)27(11-12-27)18-8-10-22-23(15-18)31-16-30-22/h5,7-10,13,15,28H,1,6,11-12,14,16H2,2-4H3
InChIKeyUSVPYFPVNNDVBC-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.77
Rot. Bonds6

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone (PubChem CID 59636864) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone
PubChem CID59636864
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone
SMILESC=CCc1c(C(C)(C)C)[nH]c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc12
InChIInChI=1S/C27H29NO3/c1-5-6-19-20-13-17(7-9-21(20)28-25(19)26(2,3)4)14-24(29)27(11-12-27)18-8-10-22-23(15-18)31-16-30-22/h5,7-10,13,15,28H,1,6,11-12,14,16H2,2-4H3
InChIKeyUSVPYFPVNNDVBC-UHFFFAOYSA-N
XLogP5.77
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-3-nitroso-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 59129407
N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide
CID 59636882
tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 59636849
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone
CID 59636813
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-1-methylindol-5-yl)-N-methylcyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;methane
CID 161035427
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone
CID 123782603
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-tert-butyl-3H-indol-5-yl)ethanone;molecular hydrogen
CID 159612886
2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 158336807
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-ethylphenyl)-3-methylphenyl]ethanone;molecular hydrogen
CID 160733229
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone
CID 123803503
acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane
CID 160848824
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide
CID 140563005

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone (CID 59636864) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone is C=CCc1c(C(C)(C)C)[nH]c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc12.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone?
The InChIKey is USVPYFPVNNDVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-5-6-19-20-13-17(7-9-21(20)28-25(19)26(2,3)4)14-24(29)27(11-12-27)18-8-10-22-23(15-18)31-16-30-22/h5,7-10,13,15,28H,1,6,11-12,14,16H2,2-4H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone has a molecular weight of 415.53 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone is sourced from PubChem (CID 59636864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).