(5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one

C27H17Br2NO5 — CID 162657207

IUPAC(5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one
SMILESCn1cc(/C=C2\OC(=O)C(C(=O)c3ccc(O)c(Br)c3)=C2c2ccc(O)c(Br)c2)c2ccccc21
InChIInChI=1S/C27H17Br2NO5/c1-30-13-16(17-4-2-3-5-20(17)30)12-23-24(14-6-8-21(31)18(28)10-14)25(27(34)35-23)26(33)15-7-9-22(32)19(29)11-15/h2-13,31-32H,1H3/b23-12-
InChIKeyYMTMVCBCEHZCLO-FMCGGJTJSA-N
MW595.24 g/mol
LogP6.35
Rot. Bonds4

About (5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one

(5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one (PubChem CID 162657207) has the molecular formula C27H17Br2NO5 and a molecular weight of 595.24 g/mol. Its IUPAC name is (5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name(5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one
PubChem CID162657207
Molecular FormulaC27H17Br2NO5
Molecular Weight595.24 g/mol
Exact Mass592.95
IUPAC Name(5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one
SMILESCn1cc(/C=C2\OC(=O)C(C(=O)c3ccc(O)c(Br)c3)=C2c2ccc(O)c(Br)c2)c2ccccc21
InChIInChI=1S/C27H17Br2NO5/c1-30-13-16(17-4-2-3-5-20(17)30)12-23-24(14-6-8-21(31)18(28)10-14)25(27(34)35-23)26(33)15-7-9-22(32)19(29)11-15/h2-13,31-32H,1H3/b23-12-
InChIKeyYMTMVCBCEHZCLO-FMCGGJTJSA-N
XLogP6.35
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.24
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one?
The IUPAC name of (5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one (CID 162657207) is (5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one.
What is the SMILES notation for (5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one?
The canonical SMILES for (5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one is Cn1cc(/C=C2\OC(=O)C(C(=O)c3ccc(O)c(Br)c3)=C2c2ccc(O)c(Br)c2)c2ccccc21.
What is the InChIKey of (5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one?
The InChIKey is YMTMVCBCEHZCLO-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H17Br2NO5/c1-30-13-16(17-4-2-3-5-20(17)30)12-23-24(14-6-8-21(31)18(28)10-14)25(27(34)35-23)26(33)15-7-9-22(32)19(29)11-15/h2-13,31-32H,1H3/b23-12-.
What are the key properties of (5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one?
(5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one has a molecular weight of 595.24 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]furan-2-one is sourced from PubChem (CID 162657207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).