3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid

C45H55N5O2 — CID 153396535

IUPAC3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid
SMILESCCCN1/C(=C/C=C2\CCCC(/C=C/C3N(CCC)c4ccccc4C3(C)C)=C2N(N)/C=C(\N)c2cccc(C(=O)O)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C45H55N5O2/c1-7-27-48-38-21-11-9-19-35(38)44(3,4)40(48)25-23-31-15-13-16-32(42(31)50(47)30-37(46)33-17-14-18-34(29-33)43(51)52)24-26-41-45(5,6)36-20-10-12-22-39(36)49(41)28-8-2/h9-12,14,17-26,29-30,40H,7-8,13,15-16,27-28,46-47H2,1-6H3,(H,51,52)/b25-23+,32-24+,37-30-,41-26+
InChIKeyVGEBSVJRLXUWEC-FWRDLGNUSA-N
MW697.97 g/mol
LogP9.41
Rot. Bonds11

About 3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid

3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid (PubChem CID 153396535) has the molecular formula C45H55N5O2 and a molecular weight of 697.97 g/mol. Its IUPAC name is 3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid
PubChem CID153396535
Molecular FormulaC45H55N5O2
Molecular Weight697.97 g/mol
Exact Mass697.44
IUPAC Name3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid
SMILESCCCN1/C(=C/C=C2\CCCC(/C=C/C3N(CCC)c4ccccc4C3(C)C)=C2N(N)/C=C(\N)c2cccc(C(=O)O)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C45H55N5O2/c1-7-27-48-38-21-11-9-19-35(38)44(3,4)40(48)25-23-31-15-13-16-32(42(31)50(47)30-37(46)33-17-14-18-34(29-33)43(51)52)24-26-41-45(5,6)36-20-10-12-22-39(36)49(41)28-8-2/h9-12,14,17-26,29-30,40H,7-8,13,15-16,27-28,46-47H2,1-6H3,(H,51,52)/b25-23+,32-24+,37-30-,41-26+
InChIKeyVGEBSVJRLXUWEC-FWRDLGNUSA-N
XLogP9.41
TPSA99.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.97
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid with MolForge

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Related Compounds

(Z)-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]-1-pyridin-2-ylethenamine
CID 153396539
(Z)-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]-1-[2,4-bis(trifluoromethyl)phenyl]ethenamine
CID 153396519
tert-butyl N-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamate
CID 153305310
N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 175128070
2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine
CID 123225145
N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 129090007
4-[2-[(E)-2-[(3Z)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 129186406
3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 158490908
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 175036545
2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole
CID 71544445
(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
CID 134941025
N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide
CID 164936691

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid?
The IUPAC name of 3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid (CID 153396535) is 3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid?
The canonical SMILES for 3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid is CCCN1/C(=C/C=C2\CCCC(/C=C/C3N(CCC)c4ccccc4C3(C)C)=C2N(N)/C=C(\N)c2cccc(C(=O)O)c2)C(C)(C)c2ccccc21.
What is the InChIKey of 3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid?
The InChIKey is VGEBSVJRLXUWEC-FWRDLGNUSA-N. The full InChI is InChI=1S/C45H55N5O2/c1-7-27-48-38-21-11-9-19-35(38)44(3,4)40(48)25-23-31-15-13-16-32(42(31)50(47)30-37(46)33-17-14-18-34(29-33)43(51)52)24-26-41-45(5,6)36-20-10-12-22-39(36)49(41)28-8-2/h9-12,14,17-26,29-30,40H,7-8,13,15-16,27-28,46-47H2,1-6H3,(H,51,52)/b25-23+,32-24+,37-30-,41-26+.
What are the key properties of 3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid?
3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid has a molecular weight of 697.97 g/mol, XLogP of 9.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid is sourced from PubChem (CID 153396535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).