3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene

C43H46N2O5S — CID 144780217

IUPAC3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene
SMILESC=CC.CC.N#C/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C38H34N2O5S.C3H6.C2H6/c39-26-31(38(41)45-21-8-22-46(42,43)44)23-28-17-20-37-35(25-28)33-13-7-14-36(33)40(37)32-18-15-27(16-19-32)24-34(29-9-3-1-4-10-29)30-11-5-2-6-12-30;1-3-2;1-2/h1-6,9-12,15-20,23-25,33,36H,7-8,13-14,21-22H2,(H,42,43,44);3H,1H2,2H3;1-2H3/b31-23+;;
InChIKeyWHEPMNKOQONYDB-UFKJEFFTSA-N
MW702.92 g/mol
LogP10.01
Rot. Bonds10

About 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene

3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene (PubChem CID 144780217) has the molecular formula C43H46N2O5S and a molecular weight of 702.92 g/mol. Its IUPAC name is 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene.

Molecular Properties

Compound Name3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene
PubChem CID144780217
Molecular FormulaC43H46N2O5S
Molecular Weight702.92 g/mol
Exact Mass702.31
IUPAC Name3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene
SMILESC=CC.CC.N#C/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C38H34N2O5S.C3H6.C2H6/c39-26-31(38(41)45-21-8-22-46(42,43)44)23-28-17-20-37-35(25-28)33-13-7-14-36(33)40(37)32-18-15-27(16-19-32)24-34(29-9-3-1-4-10-29)30-11-5-2-6-12-30;1-3-2;1-2/h1-6,9-12,15-20,23-25,33,36H,7-8,13-14,21-22H2,(H,42,43,44);3H,1H2,2H3;1-2H3/b31-23+;;
InChIKeyWHEPMNKOQONYDB-UFKJEFFTSA-N
XLogP10.01
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.92
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene?
The IUPAC name of 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene (CID 144780217) is 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene.
What is the SMILES notation for 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene?
The canonical SMILES for 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene is C=CC.CC.N#C/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene?
The InChIKey is WHEPMNKOQONYDB-UFKJEFFTSA-N. The full InChI is InChI=1S/C38H34N2O5S.C3H6.C2H6/c39-26-31(38(41)45-21-8-22-46(42,43)44)23-28-17-20-37-35(25-28)33-13-7-14-36(33)40(37)32-18-15-27(16-19-32)24-34(29-9-3-1-4-10-29)30-11-5-2-6-12-30;1-3-2;1-2/h1-6,9-12,15-20,23-25,33,36H,7-8,13-14,21-22H2,(H,42,43,44);3H,1H2,2H3;1-2H3/b31-23+;;.
What are the key properties of 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene?
3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene has a molecular weight of 702.92 g/mol, XLogP of 10.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene is sourced from PubChem (CID 144780217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).