1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone

C44H54ClN2O+ — CID 59347607

IUPAC1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=CC1CC1(C)/C(=C\C2=C(Cl)/C(=C/C3=[N+](CCC(C)C)c4ccccc4C3(C)C)CC2)N(CCC(C)C)c2ccccc21
InChIInChI=1S/C44H54ClN2O/c1-29(2)22-24-46-38-18-11-9-16-36(38)43(6,7)40(46)26-32-20-21-33(42(32)45)27-41-44(8,28-34-14-13-15-35(34)31(5)48)37-17-10-12-19-39(37)47(41)25-23-30(3)4/h9-19,26-27,29-30,34H,20-25,28H2,1-8H3/q+1
InChIKeyUFKOSSKRHGBTIT-UHFFFAOYSA-N
MW662.38 g/mol
LogP11.12
Rot. Bonds11

About 1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone

1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone (PubChem CID 59347607) has the molecular formula C44H54ClN2O+ and a molecular weight of 662.38 g/mol. Its IUPAC name is 1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone
PubChem CID59347607
Molecular FormulaC44H54ClN2O+
Molecular Weight662.38 g/mol
Exact Mass661.39
IUPAC Name1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=CC1CC1(C)/C(=C\C2=C(Cl)/C(=C/C3=[N+](CCC(C)C)c4ccccc4C3(C)C)CC2)N(CCC(C)C)c2ccccc21
InChIInChI=1S/C44H54ClN2O/c1-29(2)22-24-46-38-18-11-9-16-36(38)43(6,7)40(46)26-32-20-21-33(42(32)45)27-41-44(8,28-34-14-13-15-35(34)31(5)48)37-17-10-12-19-39(37)47(41)25-23-30(3)4/h9-19,26-27,29-30,34H,20-25,28H2,1-8H3/q+1
InChIKeyUFKOSSKRHGBTIT-UHFFFAOYSA-N
XLogP11.12
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.38
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone with MolForge

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Related Compounds

(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole
CID 59444685
2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate
CID 161154737
4-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 6007258
2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol
CID 54480213
1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole
CID 76611620
6-[(2E)-2-[2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 178184435
6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid;ethane
CID 178164263
4-[2-[2-[2-chloro-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 76584105
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10259348
3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one
CID 56634821
4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
CID 72652274
5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate
CID 140825174

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone (CID 59347607) is 1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone is CC(=O)C1=CC=CC1CC1(C)/C(=C\C2=C(Cl)/C(=C/C3=[N+](CCC(C)C)c4ccccc4C3(C)C)CC2)N(CCC(C)C)c2ccccc21.
What is the InChIKey of 1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone?
The InChIKey is UFKOSSKRHGBTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54ClN2O/c1-29(2)22-24-46-38-18-11-9-16-36(38)43(6,7)40(46)26-32-20-21-33(42(32)45)27-41-44(8,28-34-14-13-15-35(34)31(5)48)37-17-10-12-19-39(37)47(41)25-23-30(3)4/h9-19,26-27,29-30,34H,20-25,28H2,1-8H3/q+1.
What are the key properties of 1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone?
1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone has a molecular weight of 662.38 g/mol, XLogP of 11.12, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 59347607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).