2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium

C46H45N2O+ — CID 54148757

IUPAC2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium
SMILESCOc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CC=Cc3ccccc3)c3ccc4ccccc4c3C1(C)C)N2CC=Cc1ccccc1
InChIInChI=1S/C46H45N2O/c1-45(2)39-33-37(49-5)28-30-40(39)47(31-15-21-34-17-8-6-9-18-34)42(45)25-14-26-43-46(3,4)44-38-24-13-12-23-36(38)27-29-41(44)48(43)32-16-22-35-19-10-7-11-20-35/h6-30,33H,31-32H2,1-5H3/q+1
InChIKeyOGGCEZLYXDTLLD-UHFFFAOYSA-N
MW641.88 g/mol
LogP10.89
Rot. Bonds9

About 2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium

2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium (PubChem CID 54148757) has the molecular formula C46H45N2O+ and a molecular weight of 641.88 g/mol. Its IUPAC name is 2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium.

Molecular Properties

Compound Name2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium
PubChem CID54148757
Molecular FormulaC46H45N2O+
Molecular Weight641.88 g/mol
Exact Mass641.35
IUPAC Name2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium
SMILESCOc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CC=Cc3ccccc3)c3ccc4ccccc4c3C1(C)C)N2CC=Cc1ccccc1
InChIInChI=1S/C46H45N2O/c1-45(2)39-33-37(49-5)28-30-40(39)47(31-15-21-34-17-8-6-9-18-34)42(45)25-14-26-43-46(3,4)44-38-24-13-12-23-36(38)27-29-41(44)48(43)32-16-22-35-19-10-7-11-20-35/h6-30,33H,31-32H2,1-5H3/q+1
InChIKeyOGGCEZLYXDTLLD-UHFFFAOYSA-N
XLogP10.89
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.88
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium?
The IUPAC name of 2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium (CID 54148757) is 2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium.
What is the SMILES notation for 2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium?
The canonical SMILES for 2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium is COc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CC=Cc3ccccc3)c3ccc4ccccc4c3C1(C)C)N2CC=Cc1ccccc1.
What is the InChIKey of 2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium?
The InChIKey is OGGCEZLYXDTLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N2O/c1-45(2)39-33-37(49-5)28-30-40(39)47(31-15-21-34-17-8-6-9-18-34)42(45)25-14-26-43-46(3,4)44-38-24-13-12-23-36(38)27-29-41(44)48(43)32-16-22-35-19-10-7-11-20-35/h6-30,33H,31-32H2,1-5H3/q+1.
What are the key properties of 2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium?
2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium has a molecular weight of 641.88 g/mol, XLogP of 10.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-methoxy-3,3-dimethyl-1-(3-phenylprop-2-enyl)indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-3-(3-phenylprop-2-enyl)benzo[e]indol-3-ium is sourced from PubChem (CID 54148757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).