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

C47H59N3O3 — CID 153305310

IUPACtert-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
SMILESCCCN1/C(=C/C=C2\CCCC(/C=C/C3N(CCC)c4ccccc4C3(C)C)=C2Oc2ccc(NC(=O)OC(C)(C)C)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C47H59N3O3/c1-10-31-49-39-21-14-12-19-37(39)46(6,7)41(49)29-23-33-17-16-18-34(24-30-42-47(8,9)38-20-13-15-22-40(38)50(42)32-11-2)43(33)52-36-27-25-35(26-28-36)48-44(51)53-45(3,4)5/h12-15,19-30,41H,10-11,16-18,31-32H2,1-9H3,(H,48,51)/b29-23+,34-24+,42-30+
InChIKeyDCZHWWBSESIOAQ-VUKKJECCSA-N
MW714.01 g/mol
LogP12.00
Rot. Bonds10

About 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

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 (PubChem CID 153305310) has the molecular formula C47H59N3O3 and a molecular weight of 714.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID153305310
Molecular FormulaC47H59N3O3
Molecular Weight714.01 g/mol
Exact Mass713.46
IUPAC Nametert-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
SMILESCCCN1/C(=C/C=C2\CCCC(/C=C/C3N(CCC)c4ccccc4C3(C)C)=C2Oc2ccc(NC(=O)OC(C)(C)C)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C47H59N3O3/c1-10-31-49-39-21-14-12-19-37(39)46(6,7)41(49)29-23-33-17-16-18-34(24-30-42-47(8,9)38-20-13-15-22-40(38)50(42)32-11-2)43(33)52-36-27-25-35(26-28-36)48-44(51)53-45(3,4)5/h12-15,19-30,41H,10-11,16-18,31-32H2,1-9H3,(H,48,51)/b29-23+,34-24+,42-30+
InChIKeyDCZHWWBSESIOAQ-VUKKJECCSA-N
XLogP12.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.01
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[2-[4-[(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]oxyphenyl]ethyl]carbamate iodide
CID 51035240
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
tert-butyl N-[8-[3-[4-[(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]oxyphenyl]propanoylamino]octyl]carbamate
CID 51035237
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
3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 144839167
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
(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
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
(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
CID 59021977
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-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane
CID 142398150

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1/C(=C/C=C2\CCCC(/C=C/C3N(CCC)c4ccccc4C3(C)C)=C2Oc2ccc(NC(=O)OC(C)(C)C)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is DCZHWWBSESIOAQ-VUKKJECCSA-N. The full InChI is InChI=1S/C47H59N3O3/c1-10-31-49-39-21-14-12-19-37(39)46(6,7)41(49)29-23-33-17-16-18-34(24-30-42-47(8,9)38-20-13-15-22-40(38)50(42)32-11-2)43(33)52-36-27-25-35(26-28-36)48-44(51)53-45(3,4)5/h12-15,19-30,41H,10-11,16-18,31-32H2,1-9H3,(H,48,51)/b29-23+,34-24+,42-30+.
What are the key properties of 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?
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 has a molecular weight of 714.01 g/mol, XLogP of 12.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153305310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).