(E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid

C25H18N2O2 — CID 163479414

IUPAC(E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccc2c(c1)C1c3ccccc3CC1N2c1ccccc1)C(=O)O
InChIInChI=1S/C25H18N2O2/c26-15-18(25(28)29)12-16-10-11-22-21(13-16)24-20-9-5-4-6-17(20)14-23(24)27(22)19-7-2-1-3-8-19/h1-13,23-24H,14H2,(H,28,29)/b18-12+
InChIKeyCDFRNQGIHGVJPP-LDADJPATSA-N
MW378.43 g/mol
LogP4.89
Rot. Bonds3

About (E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid

(E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid (PubChem CID 163479414) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid
PubChem CID163479414
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name(E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccc2c(c1)C1c3ccccc3CC1N2c1ccccc1)C(=O)O
InChIInChI=1S/C25H18N2O2/c26-15-18(25(28)29)12-16-10-11-22-21(13-16)24-20-9-5-4-6-17(20)14-23(24)27(22)19-7-2-1-3-8-19/h1-13,23-24H,14H2,(H,28,29)/b18-12+
InChIKeyCDFRNQGIHGVJPP-LDADJPATSA-N
XLogP4.89
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.89
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'}

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Related Compounds

CID 58321541
CID 58321541
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CID 46847003
2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid
CID 90685061
(E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid
CID 148968624
(2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid
CID 148642184
3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
CID 91395337
5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid
CID 143938529
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CID 54694255
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2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
CID 91075714
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CID 20986608

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid (CID 163479414) is (E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid is N#C/C(=C\c1ccc2c(c1)C1c3ccccc3CC1N2c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid?
The InChIKey is CDFRNQGIHGVJPP-LDADJPATSA-N. The full InChI is InChI=1S/C25H18N2O2/c26-15-18(25(28)29)12-16-10-11-22-21(13-16)24-20-9-5-4-6-17(20)14-23(24)27(22)19-7-2-1-3-8-19/h1-13,23-24H,14H2,(H,28,29)/b18-12+.
What are the key properties of (E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid?
(E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid has a molecular weight of 378.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 163479414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).