dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate

C24H26BrNO5 — CID 134906995

IUPACdimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate
SMILESCOC(=O)C(CCc1c(C)n(Cc2ccc(Br)cc2)c2ccc(OC)cc12)C(=O)OC
InChIInChI=1S/C24H26BrNO5/c1-15-19(10-11-20(23(27)30-3)24(28)31-4)21-13-18(29-2)9-12-22(21)26(15)14-16-5-7-17(25)8-6-16/h5-9,12-13,20H,10-11,14H2,1-4H3
InChIKeyWAYSVDUHCSHPEL-UHFFFAOYSA-N
MW488.38 g/mol
LogP4.66
Rot. Bonds8

About dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate

dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate (PubChem CID 134906995) has the molecular formula C24H26BrNO5 and a molecular weight of 488.38 g/mol. Its IUPAC name is dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate
PubChem CID134906995
Molecular FormulaC24H26BrNO5
Molecular Weight488.38 g/mol
Exact Mass487.10
IUPAC Namedimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate
SMILESCOC(=O)C(CCc1c(C)n(Cc2ccc(Br)cc2)c2ccc(OC)cc12)C(=O)OC
InChIInChI=1S/C24H26BrNO5/c1-15-19(10-11-20(23(27)30-3)24(28)31-4)21-13-18(29-2)9-12-22(21)26(15)14-16-5-7-17(25)8-6-16/h5-9,12-13,20H,10-11,14H2,1-4H3
InChIKeyWAYSVDUHCSHPEL-UHFFFAOYSA-N
XLogP4.66
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Zindoxifene
CID 65645
2-(1-Benzyl-5-methoxy-2-methyl-1h-indol-3-yl)acetamide
CID 244154
1-(4-Bromobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 10810285
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
1-Ethyl-5-methoxy-2-(4-methoxyphenyl)-3-methylindole
CID 626468
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
4-(1-(4-Bromobenzyl)-5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
CID 9867333
(R)-4-[1-(4-Bromo-benzyl)-5-methoxy-2-methyl-1H-indol-3-yl]-3-methyl-butyric acid
CID 9823986
2-(1-(4-bromobenzyl)-5-methoxy-2-methyl-1H-indol-3-yl)ethyl 4-chlorobenzoate
CID 9936231
(1-Benzyl-2-bromo-5-methoxy-1H-indol-3-yl)-acetic acid hydrazide
CID 10068833
2-Ethyl-5-methoxy-1-(phenylmethyl)-1H-indole-3-acetamide
CID 10615829
4-(1-Benzyl-2-bromo-3-carbamoylmethyl-1H-indol-5-yloxy)-butyric acid
CID 10623200

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate (CID 134906995) is dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate is COC(=O)C(CCc1c(C)n(Cc2ccc(Br)cc2)c2ccc(OC)cc12)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate?
The InChIKey is WAYSVDUHCSHPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO5/c1-15-19(10-11-20(23(27)30-3)24(28)31-4)21-13-18(29-2)9-12-22(21)26(15)14-16-5-7-17(25)8-6-16/h5-9,12-13,20H,10-11,14H2,1-4H3.
What are the key properties of dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate?
dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate has a molecular weight of 488.38 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate is sourced from PubChem (CID 134906995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).