2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid

C17H22N2O4 — CID 18405712

IUPAC2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid
SMILESNCCN1c2ccccc2C2CCCC21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H18N2.C4H4O4/c14-8-9-15-12-6-2-1-4-10(12)11-5-3-7-13(11)15;5-3(6)1-2-4(7)8/h1-2,4,6,11,13H,3,5,7-9,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBTRGUXCFFMIPJW-WLHGVMLRSA-N
MW318.37 g/mol
LogP1.81
Rot. Bonds4

About 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid

2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid (PubChem CID 18405712) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid
PubChem CID18405712
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid
SMILESNCCN1c2ccccc2C2CCCC21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H18N2.C4H4O4/c14-8-9-15-12-6-2-1-4-10(12)11-5-3-7-13(11)15;5-3(6)1-2-4(7)8/h1-2,4,6,11,13H,3,5,7-9,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBTRGUXCFFMIPJW-WLHGVMLRSA-N
XLogP1.81
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid?
The IUPAC name of 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid (CID 18405712) is 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid?
The canonical SMILES for 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid is NCCN1c2ccccc2C2CCCC21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid?
The InChIKey is BTRGUXCFFMIPJW-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H18N2.C4H4O4/c14-8-9-15-12-6-2-1-4-10(12)11-5-3-7-13(11)15;5-3(6)1-2-4(7)8/h1-2,4,6,11,13H,3,5,7-9,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid?
2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid has a molecular weight of 318.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethanamine;(E)-but-2-enedioic acid is sourced from PubChem (CID 18405712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).