dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate

C23H24BrNO4 — CID 134906794

IUPACdimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate
SMILESCOC(=O)C(CCc1c(C)n(Cc2ccc(Br)cc2)c2ccccc12)C(=O)OC
InChIInChI=1S/C23H24BrNO4/c1-15-18(12-13-20(22(26)28-2)23(27)29-3)19-6-4-5-7-21(19)25(15)14-16-8-10-17(24)11-9-16/h4-11,20H,12-14H2,1-3H3
InChIKeyONCWXTXDSYBBJV-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.66
Rot. Bonds7

About dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate

dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate (PubChem CID 134906794) has the molecular formula C23H24BrNO4 and a molecular weight of 458.35 g/mol. Its IUPAC name is dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate
PubChem CID134906794
Molecular FormulaC23H24BrNO4
Molecular Weight458.35 g/mol
Exact Mass457.09
IUPAC Namedimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate
SMILESCOC(=O)C(CCc1c(C)n(Cc2ccc(Br)cc2)c2ccccc12)C(=O)OC
InChIInChI=1S/C23H24BrNO4/c1-15-18(12-13-20(22(26)28-2)23(27)29-3)19-6-4-5-7-21(19)25(15)14-16-8-10-17(24)11-9-16/h4-11,20H,12-14H2,1-3H3
InChIKeyONCWXTXDSYBBJV-UHFFFAOYSA-N
XLogP4.66
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate
CID 134906995
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid
CID 10252093
3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 22148971
4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid
CID 19041730
methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 54300597
ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate
CID 19041716
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid
CID 19041632
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide
CID 19041650
chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate
CID 68815177
(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
CID 87585953
(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 87585696
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate (CID 134906794) is dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate is COC(=O)C(CCc1c(C)n(Cc2ccc(Br)cc2)c2ccccc12)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate?
The InChIKey is ONCWXTXDSYBBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO4/c1-15-18(12-13-20(22(26)28-2)23(27)29-3)19-6-4-5-7-21(19)25(15)14-16-8-10-17(24)11-9-16/h4-11,20H,12-14H2,1-3H3.
What are the key properties of dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate?
dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate has a molecular weight of 458.35 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate is sourced from PubChem (CID 134906794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).