butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate

C25H26N2O2 — CID 76652461

IUPACbutyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate
SMILESCCCCOC(=O)C(C#N)=Cc1ccc2c(c1)C1CCCC1N2c1ccccc1
InChIInChI=1S/C25H26N2O2/c1-2-3-14-29-25(28)19(17-26)15-18-12-13-24-22(16-18)21-10-7-11-23(21)27(24)20-8-5-4-6-9-20/h4-6,8-9,12-13,15-16,21,23H,2-3,7,10-11,14H2,1H3
InChIKeyJISVPQKOBQQCDO-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.72
Rot. Bonds6

About butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate

butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate (PubChem CID 76652461) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate
PubChem CID76652461
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Namebutyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate
SMILESCCCCOC(=O)C(C#N)=Cc1ccc2c(c1)C1CCCC1N2c1ccccc1
InChIInChI=1S/C25H26N2O2/c1-2-3-14-29-25(28)19(17-26)15-18-12-13-24-22(16-18)21-10-7-11-23(21)27(24)20-8-5-4-6-9-20/h4-6,8-9,12-13,15-16,21,23H,2-3,7,10-11,14H2,1H3
InChIKeyJISVPQKOBQQCDO-UHFFFAOYSA-N
XLogP5.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate?
The IUPAC name of butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate (CID 76652461) is butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate.
What is the SMILES notation for butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate?
The canonical SMILES for butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate is CCCCOC(=O)C(C#N)=Cc1ccc2c(c1)C1CCCC1N2c1ccccc1.
What is the InChIKey of butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate?
The InChIKey is JISVPQKOBQQCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-2-3-14-29-25(28)19(17-26)15-18-12-13-24-22(16-18)21-10-7-11-23(21)27(24)20-8-5-4-6-9-20/h4-6,8-9,12-13,15-16,21,23H,2-3,7,10-11,14H2,1H3.
What are the key properties of butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate?
butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate has a molecular weight of 386.50 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyano-3-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)prop-2-enoate is sourced from PubChem (CID 76652461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).