lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C21H18LiN3O2 — CID 175674044

IUPAClithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C([O-])C1Cc2c([nH]c3ccccc23)C(Cc2c[nH]c3ccccc23)N1.[Li+]
InChIInChI=1S/C21H19N3O2.Li/c25-21(26)19-10-15-14-6-2-4-8-17(14)24-20(15)18(23-19)9-12-11-22-16-7-3-1-5-13(12)16;/h1-8,11,18-19,22-24H,9-10H2,(H,25,26);/q;+1/p-1
InChIKeyUAOWSJRQICTUML-UHFFFAOYSA-M
MW351.33 g/mol
LogP-0.80
Rot. Bonds3

About lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 175674044) has the molecular formula C21H18LiN3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namelithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID175674044
Molecular FormulaC21H18LiN3O2
Molecular Weight351.33 g/mol
Exact Mass351.16
IUPAC Namelithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C([O-])C1Cc2c([nH]c3ccccc23)C(Cc2c[nH]c3ccccc23)N1.[Li+]
InChIInChI=1S/C21H19N3O2.Li/c25-21(26)19-10-15-14-6-2-4-8-17(14)24-20(15)18(23-19)9-12-11-22-16-7-3-1-5-13(12)16;/h1-8,11,18-19,22-24H,9-10H2,(H,25,26);/q;+1/p-1
InChIKeyUAOWSJRQICTUML-UHFFFAOYSA-M
XLogP-0.80
TPSA83.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 160551950
6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 121305510
methyl 1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 12789154
methyl (1S,3R)-1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54222807
1-(1H-indole-3-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 56935490
acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23724351
(1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 11034368
methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 40535432
methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 102026942
methyl (1R,3S)-1-pentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 101248580
bis(3-(1H-indol-3-yl)-2-oxopropanoate);lead(2+)
CID 87710054
tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate
CID 45101141

Frequently Asked Questions

What is the IUPAC name of lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 175674044) is lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is O=C([O-])C1Cc2c([nH]c3ccccc23)C(Cc2c[nH]c3ccccc23)N1.[Li+].
What is the InChIKey of lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UAOWSJRQICTUML-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19N3O2.Li/c25-21(26)19-10-15-14-6-2-4-8-17(14)24-20(15)18(23-19)9-12-11-22-16-7-3-1-5-13(12)16;/h1-8,11,18-19,22-24H,9-10H2,(H,25,26);/q;+1/p-1.
What are the key properties of lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 351.33 g/mol, XLogP of -0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 175674044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).