(Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol

C25H29NO2 — CID 143214598

IUPAC(Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol
SMILESC/C=C\C(=C/Cn1c(-c2ccccc2)cc2cccc(C(C)(C)C)c21)C(O)O
InChIInChI=1S/C25H29NO2/c1-5-10-19(24(27)28)15-16-26-22(18-11-7-6-8-12-18)17-20-13-9-14-21(23(20)26)25(2,3)4/h5-15,17,24,27-28H,16H2,1-4H3/b10-5-,19-15+
InChIKeyLNNOALHBKFWFHH-NQILAJBMSA-N
MW375.51 g/mol
LogP5.42
Rot. Bonds5

About (Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol

(Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol (PubChem CID 143214598) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is (Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol.

Molecular Properties

Compound Name(Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol
PubChem CID143214598
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name(Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol
SMILESC/C=C\C(=C/Cn1c(-c2ccccc2)cc2cccc(C(C)(C)C)c21)C(O)O
InChIInChI=1S/C25H29NO2/c1-5-10-19(24(27)28)15-16-26-22(18-11-7-6-8-12-18)17-20-13-9-14-21(23(20)26)25(2,3)4/h5-15,17,24,27-28H,16H2,1-4H3/b10-5-,19-15+
InChIKeyLNNOALHBKFWFHH-NQILAJBMSA-N
XLogP5.42
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol?
The IUPAC name of (Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol (CID 143214598) is (Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol.
What is the SMILES notation for (Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol?
The canonical SMILES for (Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol is C/C=C\C(=C/Cn1c(-c2ccccc2)cc2cccc(C(C)(C)C)c21)C(O)O.
What is the InChIKey of (Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol?
The InChIKey is LNNOALHBKFWFHH-NQILAJBMSA-N. The full InChI is InChI=1S/C25H29NO2/c1-5-10-19(24(27)28)15-16-26-22(18-11-7-6-8-12-18)17-20-13-9-14-21(23(20)26)25(2,3)4/h5-15,17,24,27-28H,16H2,1-4H3/b10-5-,19-15+.
What are the key properties of (Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol?
(Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol has a molecular weight of 375.51 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-[2-(7-tert-butyl-2-phenylindol-1-yl)ethylidene]pent-3-ene-1,1-diol is sourced from PubChem (CID 143214598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).