(2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid

C19H17Br2NO2 — CID 54542726

IUPAC(2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
SMILESCc1c([C@H](C)C(=O)O)c2cc(Br)ccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C19H17Br2NO2/c1-11(19(23)24)18-12(2)22(10-13-3-5-14(20)6-4-13)17-8-7-15(21)9-16(17)18/h3-9,11H,10H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyZEJWOMLGSSSSAS-NSHDSACASA-N
MW451.16 g/mol
LogP5.71
Rot. Bonds4

About (2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid

(2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid (PubChem CID 54542726) has the molecular formula C19H17Br2NO2 and a molecular weight of 451.16 g/mol. Its IUPAC name is (2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
PubChem CID54542726
Molecular FormulaC19H17Br2NO2
Molecular Weight451.16 g/mol
Exact Mass448.96
IUPAC Name(2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
SMILESCc1c([C@H](C)C(=O)O)c2cc(Br)ccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C19H17Br2NO2/c1-11(19(23)24)18-12(2)22(10-13-3-5-14(20)6-4-13)17-8-7-15(21)9-16(17)18/h3-9,11H,10H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyZEJWOMLGSSSSAS-NSHDSACASA-N
XLogP5.71
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.16
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid (CID 54542726) is (2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid is Cc1c([C@H](C)C(=O)O)c2cc(Br)ccc2n1Cc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The InChIKey is ZEJWOMLGSSSSAS-NSHDSACASA-N. The full InChI is InChI=1S/C19H17Br2NO2/c1-11(19(23)24)18-12(2)22(10-13-3-5-14(20)6-4-13)17-8-7-15(21)9-16(17)18/h3-9,11H,10H2,1-2H3,(H,23,24)/t11-/m0/s1.
What are the key properties of (2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid?
(2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid has a molecular weight of 451.16 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 54542726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).