(E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid

C22H20N2O2 — CID 46847003

IUPAC(E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc2c(c1)C1CCCC1N2Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H20N2O2/c23-13-17(22(25)26)11-16-9-10-21-19(12-16)18-7-4-8-20(18)24(21)14-15-5-2-1-3-6-15/h1-3,5-6,9-12,18,20H,4,7-8,14H2,(H,25,26)/b17-11+
InChIKeyNXOGMSADWGKOGE-GZTJUZNOSA-N
MW344.41 g/mol
LogP4.33
Rot. Bonds4

About (E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid

(E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid (PubChem CID 46847003) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid
PubChem CID46847003
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name(E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc2c(c1)C1CCCC1N2Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H20N2O2/c23-13-17(22(25)26)11-16-9-10-21-19(12-16)18-7-4-8-20(18)24(21)14-15-5-2-1-3-6-15/h1-3,5-6,9-12,18,20H,4,7-8,14H2,(H,25,26)/b17-11+
InChIKeyNXOGMSADWGKOGE-GZTJUZNOSA-N
XLogP4.33
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 (E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid (CID 46847003) is (E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid is N#C/C(=C\c1ccc2c(c1)C1CCCC1N2Cc1ccccc1)C(=O)O.
What is the InChIKey of (E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid?
The InChIKey is NXOGMSADWGKOGE-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H20N2O2/c23-13-17(22(25)26)11-16-9-10-21-19(12-16)18-7-4-8-20(18)24(21)14-15-5-2-1-3-6-15/h1-3,5-6,9-12,18,20H,4,7-8,14H2,(H,25,26)/b17-11+.
What are the key properties of (E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid?
(E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid has a molecular weight of 344.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 46847003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).