(Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid

C29H23FN2O2 — CID 163804143

IUPAC(Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid
SMILESN#C/C(=C/c1ccc2c(c1)C1CCCC1N2c1ccc(/C=C/c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C29H23FN2O2/c30-23-11-6-19(7-12-23)4-5-20-8-13-24(14-9-20)32-27-3-1-2-25(27)26-17-21(10-15-28(26)32)16-22(18-31)29(33)34/h4-17,25,27H,1-3H2,(H,33,34)/b5-4+,22-16-
InChIKeyNHNRPSZJNGOLLQ-YKZWSYNZSA-N
MW450.51 g/mol
LogP6.78
Rot. Bonds5

About (Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid

(Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid (PubChem CID 163804143) has the molecular formula C29H23FN2O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid
PubChem CID163804143
Molecular FormulaC29H23FN2O2
Molecular Weight450.51 g/mol
Exact Mass450.17
IUPAC Name(Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid
SMILESN#C/C(=C/c1ccc2c(c1)C1CCCC1N2c1ccc(/C=C/c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C29H23FN2O2/c30-23-11-6-19(7-12-23)4-5-20-8-13-24(14-9-20)32-27-3-1-2-25(27)26-17-21(10-15-28(26)32)16-22(18-31)29(33)34/h4-17,25,27H,1-3H2,(H,33,34)/b5-4+,22-16-
InChIKeyNHNRPSZJNGOLLQ-YKZWSYNZSA-N
XLogP6.78
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid (CID 163804143) is (Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid is N#C/C(=C/c1ccc2c(c1)C1CCCC1N2c1ccc(/C=C/c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of (Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid?
The InChIKey is NHNRPSZJNGOLLQ-YKZWSYNZSA-N. The full InChI is InChI=1S/C29H23FN2O2/c30-23-11-6-19(7-12-23)4-5-20-8-13-24(14-9-20)32-27-3-1-2-25(27)26-17-21(10-15-28(26)32)16-22(18-31)29(33)34/h4-17,25,27H,1-3H2,(H,33,34)/b5-4+,22-16-.
What are the key properties of (Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid has a molecular weight of 450.51 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid is sourced from PubChem (CID 163804143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).