methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate

C16H21N3O3S — CID 14021196

IUPACmethyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate
SMILESCOC(=O)N[C@@H](CSC)[C@H]1c2[nH]c3ccccc3c2CCN1O
InChIInChI=1S/C16H21N3O3S/c1-22-16(20)18-13(9-23-2)15-14-11(7-8-19(15)21)10-5-3-4-6-12(10)17-14/h3-6,13,15,17,21H,7-9H2,1-2H3,(H,18,20)/t13-,15-/m0/s1
InChIKeyYZTYHJPDYADLMN-ZFWWWQNUSA-N
MW335.43 g/mol
LogP2.54
Rot. Bonds4

About methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate

methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate (PubChem CID 14021196) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate
PubChem CID14021196
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namemethyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate
SMILESCOC(=O)N[C@@H](CSC)[C@H]1c2[nH]c3ccccc3c2CCN1O
InChIInChI=1S/C16H21N3O3S/c1-22-16(20)18-13(9-23-2)15-14-11(7-8-19(15)21)10-5-3-4-6-12(10)17-14/h3-6,13,15,17,21H,7-9H2,1-2H3,(H,18,20)/t13-,15-/m0/s1
InChIKeyYZTYHJPDYADLMN-ZFWWWQNUSA-N
XLogP2.54
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate
CID 23255541
tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate
CID 10575759
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 85409758
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate
CID 93153160
(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94676881
3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate
CID 172929289
3-(1-methylpyrazol-4-yl)-1-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 74248520

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate (CID 14021196) is methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate is COC(=O)N[C@@H](CSC)[C@H]1c2[nH]c3ccccc3c2CCN1O.
What is the InChIKey of methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate?
The InChIKey is YZTYHJPDYADLMN-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-22-16(20)18-13(9-23-2)15-14-11(7-8-19(15)21)10-5-3-4-6-12(10)17-14/h3-6,13,15,17,21H,7-9H2,1-2H3,(H,18,20)/t13-,15-/m0/s1.
What are the key properties of methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate?
methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate has a molecular weight of 335.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate is sourced from PubChem (CID 14021196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).