3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid

C42H43N2O2+ — CID 59137795

IUPAC3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid
SMILESC[N+]1=C(/C=C/C=C/C=C2/N(CCC(=O)O)c3ccccc3C2(C)Cc2ccccc2)C2(CCCCC2)c2ccc3ccccc3c21
InChIInChI=1S/C42H42N2O2/c1-41(30-31-16-6-3-7-17-31)34-20-12-13-21-36(34)44(29-26-39(45)46)37(41)22-8-4-9-23-38-42(27-14-5-15-28-42)35-25-24-32-18-10-11-19-33(32)40(35)43(38)2/h3-4,6-13,16-25H,5,14-15,26-30H2,1-2H3/p+1
InChIKeyLNIOZPZGZIJLCH-UHFFFAOYSA-O
MW607.82 g/mol
LogP9.26
Rot. Bonds8

About 3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid

3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid (PubChem CID 59137795) has the molecular formula C42H43N2O2+ and a molecular weight of 607.82 g/mol. Its IUPAC name is 3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid
PubChem CID59137795
Molecular FormulaC42H43N2O2+
Molecular Weight607.82 g/mol
Exact Mass607.33
IUPAC Name3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid
SMILESC[N+]1=C(/C=C/C=C/C=C2/N(CCC(=O)O)c3ccccc3C2(C)Cc2ccccc2)C2(CCCCC2)c2ccc3ccccc3c21
InChIInChI=1S/C42H42N2O2/c1-41(30-31-16-6-3-7-17-31)34-20-12-13-21-36(34)44(29-26-39(45)46)37(41)22-8-4-9-23-38-42(27-14-5-15-28-42)35-25-24-32-18-10-11-19-33(32)40(35)43(38)2/h3-4,6-13,16-25H,5,14-15,26-30H2,1-2H3/p+1
InChIKeyLNIOZPZGZIJLCH-UHFFFAOYSA-O
XLogP9.26
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane]
CID 90754419
2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]
CID 58771702
1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 76785085
1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole
CID 76639602
2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate
CID 158275963
2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 59006042
2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]
CID 76593861
2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid
CID 72569745
3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid
CID 72526399
6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid
CID 72526432
3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid
CID 72569752
1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 58747407

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid?
The IUPAC name of 3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid (CID 59137795) is 3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid is C[N+]1=C(/C=C/C=C/C=C2/N(CCC(=O)O)c3ccccc3C2(C)Cc2ccccc2)C2(CCCCC2)c2ccc3ccccc3c21.
What is the InChIKey of 3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid?
The InChIKey is LNIOZPZGZIJLCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H42N2O2/c1-41(30-31-16-6-3-7-17-31)34-20-12-13-21-36(34)44(29-26-39(45)46)37(41)22-8-4-9-23-38-42(27-14-5-15-28-42)35-25-24-32-18-10-11-19-33(32)40(35)43(38)2/h3-4,6-13,16-25H,5,14-15,26-30H2,1-2H3/p+1.
What are the key properties of 3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid?
3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid has a molecular weight of 607.82 g/mol, XLogP of 9.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3-benzyl-3-methyl-2-[(2E,4E)-5-(1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]-2-yl)penta-2,4-dienylidene]indol-1-yl]propanoic acid is sourced from PubChem (CID 59137795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).