2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole

C37H47ClN2O5 — CID 72573633

IUPAC2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole
SMILESCOc1cc2c(cc1OC)C(C)(C)C(=CC=C1CCCC(C=CC3(OC)N(C)c4cc(OC)c(OC)cc4C3(C)C)=C1Cl)N2C
InChIInChI=1S/C37H47ClN2O5/c1-35(2)25-19-29(41-7)31(43-9)21-27(25)39(5)33(35)16-15-23-13-12-14-24(34(23)38)17-18-37(45-11)36(3,4)26-20-30(42-8)32(44-10)22-28(26)40(37)6/h15-22H,12-14H2,1-11H3
InChIKeyXKMFSVLVLYHPEB-UHFFFAOYSA-N
MW635.25 g/mol
LogP8.26
Rot. Bonds8

About 2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole

2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole (PubChem CID 72573633) has the molecular formula C37H47ClN2O5 and a molecular weight of 635.25 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole.

Molecular Properties

Compound Name2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole
PubChem CID72573633
Molecular FormulaC37H47ClN2O5
Molecular Weight635.25 g/mol
Exact Mass634.32
IUPAC Name2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole
SMILESCOc1cc2c(cc1OC)C(C)(C)C(=CC=C1CCCC(C=CC3(OC)N(C)c4cc(OC)c(OC)cc4C3(C)C)=C1Cl)N2C
InChIInChI=1S/C37H47ClN2O5/c1-35(2)25-19-29(41-7)31(43-9)21-27(25)39(5)33(35)16-15-23-13-12-14-24(34(23)38)17-18-37(45-11)36(3,4)26-20-30(42-8)32(44-10)22-28(26)40(37)6/h15-22H,12-14H2,1-11H3
InChIKeyXKMFSVLVLYHPEB-UHFFFAOYSA-N
XLogP8.26
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.25
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole?
The IUPAC name of 2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole (CID 72573633) is 2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole.
What is the SMILES notation for 2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole?
The canonical SMILES for 2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole is COc1cc2c(cc1OC)C(C)(C)C(=CC=C1CCCC(C=CC3(OC)N(C)c4cc(OC)c(OC)cc4C3(C)C)=C1Cl)N2C.
What is the InChIKey of 2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole?
The InChIKey is XKMFSVLVLYHPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClN2O5/c1-35(2)25-19-29(41-7)31(43-9)21-27(25)39(5)33(35)16-15-23-13-12-14-24(34(23)38)17-18-37(45-11)36(3,4)26-20-30(42-8)32(44-10)22-28(26)40(37)6/h15-22H,12-14H2,1-11H3.
What are the key properties of 2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole?
2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole has a molecular weight of 635.25 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,5,6-trimethoxy-1,3,3-trimethylindole is sourced from PubChem (CID 72573633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).