2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide

C24H27BrN2O2 — CID 101490756

IUPAC2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide
SMILESC=CCOc1ccc2c(c1)c(CC(=O)NCCCC)cn2Cc1ccc(Br)cc1
InChIInChI=1S/C24H27BrN2O2/c1-3-5-12-26-24(28)14-19-17-27(16-18-6-8-20(25)9-7-18)23-11-10-21(15-22(19)23)29-13-4-2/h4,6-11,15,17H,2-3,5,12-14,16H2,1H3,(H,26,28)
InChIKeyDPBWVFJFHKAWAO-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.48
Rot. Bonds10

About 2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide

2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide (PubChem CID 101490756) has the molecular formula C24H27BrN2O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide
PubChem CID101490756
Molecular FormulaC24H27BrN2O2
Molecular Weight455.40 g/mol
Exact Mass454.13
IUPAC Name2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide
SMILESC=CCOc1ccc2c(c1)c(CC(=O)NCCCC)cn2Cc1ccc(Br)cc1
InChIInChI=1S/C24H27BrN2O2/c1-3-5-12-26-24(28)14-19-17-27(16-18-6-8-20(25)9-7-18)23-11-10-21(15-22(19)23)29-13-4-2/h4,6-11,15,17H,2-3,5,12-14,16H2,1H3,(H,26,28)
InChIKeyDPBWVFJFHKAWAO-UHFFFAOYSA-N
XLogP5.48
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[2-[(4-bromobenzoyl)amino]ethyl]-5-methoxyindol-1-yl]methyl]-N-hydroxybenzamide
CID 176898106
4-[[3-[2-(butanoylamino)ethyl]-5-methoxyindol-1-yl]methyl]-N-hydroxybenzamide
CID 176898096
2-(4-bromophenyl)-N-[2-(butylamino)-2-oxoethyl]acetamide
CID 112990658
2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-propylacetamide
CID 41109158
4-[[3-[2-[[2-(3,4-difluorophenyl)acetyl]amino]ethyl]-5-methoxyindol-1-yl]methyl]-N-hydroxybenzamide
CID 176898110
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
4-[[3-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-5-methoxyindol-1-yl]methyl]-N-hydroxybenzamide
CID 176898107
2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone
CID 70294628
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate
CID 142737126
ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate
CID 10548672
2-(4-bromophenyl)-N-[2-(3,4-dimethylphenoxy)ethyl]acetamide
CID 113101041

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide (CID 101490756) is 2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide is C=CCOc1ccc2c(c1)c(CC(=O)NCCCC)cn2Cc1ccc(Br)cc1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide?
The InChIKey is DPBWVFJFHKAWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O2/c1-3-5-12-26-24(28)14-19-17-27(16-18-6-8-20(25)9-7-18)23-11-10-21(15-22(19)23)29-13-4-2/h4,6-11,15,17H,2-3,5,12-14,16H2,1H3,(H,26,28).
What are the key properties of 2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide?
2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide has a molecular weight of 455.40 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]-5-prop-2-enoxyindol-3-yl]-N-butylacetamide is sourced from PubChem (CID 101490756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).