(4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one

C34H33NO3 — CID 136635177

IUPAC(4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one
SMILESC=C(/C=C1/C(=O)C(c2c(-c3ccccc3)n(C)c3ccc(C)cc23)=C1O)C(C)(C)c1cc(OC)ccc1C
InChIInChI=1S/C34H33NO3/c1-20-13-16-28-25(17-20)29(31(35(28)6)23-11-9-8-10-12-23)30-32(36)26(33(30)37)18-22(3)34(4,5)27-19-24(38-7)15-14-21(27)2/h8-19,36H,3H2,1-2,4-7H3/b26-18+
InChIKeyTXCXMOLMJFPPBC-NLRVBDNBSA-N
MW503.64 g/mol
LogP7.78
Rot. Bonds6

About (4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one

(4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one (PubChem CID 136635177) has the molecular formula C34H33NO3 and a molecular weight of 503.64 g/mol. Its IUPAC name is (4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one
PubChem CID136635177
Molecular FormulaC34H33NO3
Molecular Weight503.64 g/mol
Exact Mass503.25
IUPAC Name(4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one
SMILESC=C(/C=C1/C(=O)C(c2c(-c3ccccc3)n(C)c3ccc(C)cc23)=C1O)C(C)(C)c1cc(OC)ccc1C
InChIInChI=1S/C34H33NO3/c1-20-13-16-28-25(17-20)29(31(35(28)6)23-11-9-8-10-12-23)30-32(36)26(33(30)37)18-22(3)34(4,5)27-19-24(38-7)15-14-21(27)2/h8-19,36H,3H2,1-2,4-7H3/b26-18+
InChIKeyTXCXMOLMJFPPBC-NLRVBDNBSA-N
XLogP7.78
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-pentyl-3-(4-methoxynaphthoyl)indole
CID 45272116
Methanone, (2-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 11268746
Jwh-166
CID 11372171
(6-methoxynaphthalen-1-yl)(2-methyl-1-propyl-1H-indol-3-yl)methanone
CID 11233636
(2-methoxynaphthalen-1-yl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone
CID 11406508
(7-methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone
CID 45271217
(7-Methoxynaphthalen-1-yl)(1-propyl-1H-indol-3-yl)methanone
CID 45271218
9-(3-methoxybenzyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10065528
(2-Methoxynaphthalen-1-yl)-(1-propylindol-3-yl)methanone
CID 11152088
(6-Methoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone
CID 11176619
(6-Methoxynaphthalen-1-yl)-(1-propylindol-3-yl)methanone
CID 11313905
(7-Methoxynaphthalen-1-yl)-(2-methyl-1-propylindol-3-yl)methanone
CID 45267825

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one?
The IUPAC name of (4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one (CID 136635177) is (4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one.
What is the SMILES notation for (4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one?
The canonical SMILES for (4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one is C=C(/C=C1/C(=O)C(c2c(-c3ccccc3)n(C)c3ccc(C)cc23)=C1O)C(C)(C)c1cc(OC)ccc1C.
What is the InChIKey of (4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one?
The InChIKey is TXCXMOLMJFPPBC-NLRVBDNBSA-N. The full InChI is InChI=1S/C34H33NO3/c1-20-13-16-28-25(17-20)29(31(35(28)6)23-11-9-8-10-12-23)30-32(36)26(33(30)37)18-22(3)34(4,5)27-19-24(38-7)15-14-21(27)2/h8-19,36H,3H2,1-2,4-7H3/b26-18+.
What are the key properties of (4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one?
(4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one has a molecular weight of 503.64 g/mol, XLogP of 7.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1,5-dimethyl-2-phenylindol-3-yl)-3-hydroxy-4-[3-(5-methoxy-2-methylphenyl)-3-methyl-2-methylidenebutylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 136635177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).