(Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol

C37H53NO3 — CID 142136210

IUPAC(Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol
SMILESC/C=C/O.C/C=C\C.CC.CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2cc(C3C=CCC3)ccc2n1CC
InChIInChI=1S/C28H33NO2.C4H8.C3H6O.C2H6/c1-6-29-24-17-14-21(19-10-8-9-11-19)18-23(24)25(26(29)27(30)31-7-2)20-12-15-22(16-13-20)28(3,4)5;1-3-4-2;1-2-3-4;1-2/h8,10,12-19H,6-7,9,11H2,1-5H3;3-4H,1-2H3;2-4H,1H3;1-2H3/b;4-3-;3-2+;
InChIKeyXNXOHOKDOGUKKZ-NHIGGNOSSA-N
MW559.84 g/mol
LogP10.92
Rot. Bonds5

About (Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol

(Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol (PubChem CID 142136210) has the molecular formula C37H53NO3 and a molecular weight of 559.84 g/mol. Its IUPAC name is (Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol.

Molecular Properties

Compound Name(Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol
PubChem CID142136210
Molecular FormulaC37H53NO3
Molecular Weight559.84 g/mol
Exact Mass559.40
IUPAC Name(Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol
SMILESC/C=C/O.C/C=C\C.CC.CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2cc(C3C=CCC3)ccc2n1CC
InChIInChI=1S/C28H33NO2.C4H8.C3H6O.C2H6/c1-6-29-24-17-14-21(19-10-8-9-11-19)18-23(24)25(26(29)27(30)31-7-2)20-12-15-22(16-13-20)28(3,4)5;1-3-4-2;1-2-3-4;1-2/h8,10,12-19H,6-7,9,11H2,1-5H3;3-4H,1-2H3;2-4H,1H3;1-2H3/b;4-3-;3-2+;
InChIKeyXNXOHOKDOGUKKZ-NHIGGNOSSA-N
XLogP10.92
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate
CID 142136114
ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate
CID 59066129
ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68880421
ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate
CID 59494010
ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
CID 154106631
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643
ethyl 5-hydroxy-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 59066138
[4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate
CID 70107816
ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate
CID 70335181
2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid
CID 18780521
ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate
CID 4291889
3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 59066130

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol?
The IUPAC name of (Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol (CID 142136210) is (Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol.
What is the SMILES notation for (Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol?
The canonical SMILES for (Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol is C/C=C/O.C/C=C\C.CC.CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2cc(C3C=CCC3)ccc2n1CC.
What is the InChIKey of (Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol?
The InChIKey is XNXOHOKDOGUKKZ-NHIGGNOSSA-N. The full InChI is InChI=1S/C28H33NO2.C4H8.C3H6O.C2H6/c1-6-29-24-17-14-21(19-10-8-9-11-19)18-23(24)25(26(29)27(30)31-7-2)20-12-15-22(16-13-20)28(3,4)5;1-3-4-2;1-2-3-4;1-2/h8,10,12-19H,6-7,9,11H2,1-5H3;3-4H,1-2H3;2-4H,1H3;1-2H3/b;4-3-;3-2+;.
What are the key properties of (Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol?
(Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol has a molecular weight of 559.84 g/mol, XLogP of 10.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol is sourced from PubChem (CID 142136210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).