2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole

C36H45BrN2O3 — CID 72573645

IUPAC2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole
SMILESCCOc1ccc2c(c1)C(C)(C)C(=CC=C1CCC(C=CC3(OC)N(C)c4ccc(OCC)cc4C3(C)C)=C1Br)N2C
InChIInChI=1S/C36H45BrN2O3/c1-10-41-26-15-17-30-28(22-26)34(3,4)32(38(30)7)19-14-24-12-13-25(33(24)37)20-21-36(40-9)35(5,6)29-23-27(42-11-2)16-18-31(29)39(36)8/h14-23H,10-13H2,1-9H3
InChIKeySUOJDXZKVIWDEY-UHFFFAOYSA-N
MW633.67 g/mol
LogP8.79
Rot. Bonds8

About 2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole

2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole (PubChem CID 72573645) has the molecular formula C36H45BrN2O3 and a molecular weight of 633.67 g/mol. Its IUPAC name is 2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole.

Molecular Properties

Compound Name2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole
PubChem CID72573645
Molecular FormulaC36H45BrN2O3
Molecular Weight633.67 g/mol
Exact Mass632.26
IUPAC Name2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole
SMILESCCOc1ccc2c(c1)C(C)(C)C(=CC=C1CCC(C=CC3(OC)N(C)c4ccc(OCC)cc4C3(C)C)=C1Br)N2C
InChIInChI=1S/C36H45BrN2O3/c1-10-41-26-15-17-30-28(22-26)34(3,4)32(38(30)7)19-14-24-12-13-25(33(24)37)20-21-36(40-9)35(5,6)29-23-27(42-11-2)16-18-31(29)39(36)8/h14-23H,10-13H2,1-9H3
InChIKeySUOJDXZKVIWDEY-UHFFFAOYSA-N
XLogP8.79
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.67
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole?
The IUPAC name of 2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole (CID 72573645) is 2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole.
What is the SMILES notation for 2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole?
The canonical SMILES for 2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole is CCOc1ccc2c(c1)C(C)(C)C(=CC=C1CCC(C=CC3(OC)N(C)c4ccc(OCC)cc4C3(C)C)=C1Br)N2C.
What is the InChIKey of 2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole?
The InChIKey is SUOJDXZKVIWDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45BrN2O3/c1-10-41-26-15-17-30-28(22-26)34(3,4)32(38(30)7)19-14-24-12-13-25(33(24)37)20-21-36(40-9)35(5,6)29-23-27(42-11-2)16-18-31(29)39(36)8/h14-23H,10-13H2,1-9H3.
What are the key properties of 2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole?
2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole has a molecular weight of 633.67 g/mol, XLogP of 8.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-bromo-3-[2-(5-ethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethoxy-2-methoxy-1,3,3-trimethylindole is sourced from PubChem (CID 72573645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).