3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid

C40H42N2O2 — CID 145242614

IUPAC3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
SMILESC=C(/C=C/C=C/C=C/C=C1/N(C)c2ccc3ccccc3c2C1(C)C)C(C)(C)c1c(NCCC(=O)O)ccc2ccccc12
InChIInChI=1S/C40H42N2O2/c1-28(39(2,3)37-31-19-14-12-17-29(31)22-24-33(37)41-27-26-36(43)44)16-10-8-7-9-11-21-35-40(4,5)38-32-20-15-13-18-30(32)23-25-34(38)42(35)6/h7-25,41H,1,26-27H2,2-6H3,(H,43,44)/b8-7+,11-9+,16-10+,35-21+
InChIKeyOLNKZTHKBJCXLT-CIWIGDEYSA-N
MW582.79 g/mol
LogP9.69
Rot. Bonds10

About 3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid

3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid (PubChem CID 145242614) has the molecular formula C40H42N2O2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
PubChem CID145242614
Molecular FormulaC40H42N2O2
Molecular Weight582.79 g/mol
Exact Mass582.32
IUPAC Name3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
SMILESC=C(/C=C/C=C/C=C/C=C1/N(C)c2ccc3ccccc3c2C1(C)C)C(C)(C)c1c(NCCC(=O)O)ccc2ccccc12
InChIInChI=1S/C40H42N2O2/c1-28(39(2,3)37-31-19-14-12-17-29(31)22-24-33(37)41-27-26-36(43)44)16-10-8-7-9-11-21-35-40(4,5)38-32-20-15-13-18-30(32)23-25-34(38)42(35)6/h7-25,41H,1,26-27H2,2-6H3,(H,43,44)/b8-7+,11-9+,16-10+,35-21+
InChIKeyOLNKZTHKBJCXLT-CIWIGDEYSA-N
XLogP9.69
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid with MolForge

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Related Compounds

2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium
CID 145242613
4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid
CID 89333062
3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
CID 145337998
(2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole
CID 170393691
(2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole
CID 122536701
3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid
CID 145488800
(2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate
CID 144847971
1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine
CID 89202854
(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one
CID 58705042
(2E)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole chloride
CID 167312755
6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid
CID 74408733
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid (CID 145242614) is 3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid is C=C(/C=C/C=C/C=C/C=C1/N(C)c2ccc3ccccc3c2C1(C)C)C(C)(C)c1c(NCCC(=O)O)ccc2ccccc12.
What is the InChIKey of 3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid?
The InChIKey is OLNKZTHKBJCXLT-CIWIGDEYSA-N. The full InChI is InChI=1S/C40H42N2O2/c1-28(39(2,3)37-31-19-14-12-17-29(31)22-24-33(37)41-27-26-36(43)44)16-10-8-7-9-11-21-35-40(4,5)38-32-20-15-13-18-30(32)23-25-34(38)42(35)6/h7-25,41H,1,26-27H2,2-6H3,(H,43,44)/b8-7+,11-9+,16-10+,35-21+.
What are the key properties of 3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid?
3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid has a molecular weight of 582.79 g/mol, XLogP of 9.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid is sourced from PubChem (CID 145242614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).