butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

C18H23N3O5 — CID 163322585

IUPACbutanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
SMILESO=C(O)CCC(=O)O.[2H]C([2H])([2H])N[C@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
InChIInChI=1S/C14H17N3O.C4H6O4/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13;5-3(6)1-2-4(7)8/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18);1-2H2,(H,5,6)(H,7,8)/t9-;/m0./s1/i1D3;
InChIKeyWHTHWNUUXINXHN-SSUNAKLMSA-N
MW364.42 g/mol
LogP1.28
Rot. Bonds6

About butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (PubChem CID 163322585) has the molecular formula C18H23N3O5 and a molecular weight of 364.42 g/mol. Its IUPAC name is butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

Molecular Properties

Compound Namebutanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
PubChem CID163322585
Molecular FormulaC18H23N3O5
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Namebutanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
SMILESO=C(O)CCC(=O)O.[2H]C([2H])([2H])N[C@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
InChIInChI=1S/C14H17N3O.C4H6O4/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13;5-3(6)1-2-4(7)8/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18);1-2H2,(H,5,6)(H,7,8)/t9-;/m0./s1/i1D3;
InChIKeyWHTHWNUUXINXHN-SSUNAKLMSA-N
XLogP1.28
TPSA145.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The IUPAC name of butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (CID 163322585) is butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.
What is the SMILES notation for butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The canonical SMILES for butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is O=C(O)CCC(=O)O.[2H]C([2H])([2H])N[C@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.
What is the InChIKey of butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The InChIKey is WHTHWNUUXINXHN-SSUNAKLMSA-N. The full InChI is InChI=1S/C14H17N3O.C4H6O4/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13;5-3(6)1-2-4(7)8/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18);1-2H2,(H,5,6)(H,7,8)/t9-;/m0./s1/i1D3;.
What are the key properties of butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide has a molecular weight of 364.42 g/mol, XLogP of 1.28, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(6S)-6-(trideuteriomethylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is sourced from PubChem (CID 163322585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).