methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C25H26N2O5 — CID 32756343

IUPACmethyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)CC3
InChIInChI=1S/C25H26N2O5/c1-30-25(29)17-6-9-22-20(13-17)21-14-27(11-10-23(21)26-22)24(28)16-4-7-18(8-5-16)32-15-19-3-2-12-31-19/h4-9,13,19,26H,2-3,10-12,14-15H2,1H3/t19-/m0/s1
InChIKeyZMUIKQYNLAGFDB-IBGZPJMESA-N
MW434.49 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 32756343) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID32756343
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Namemethyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)CC3
InChIInChI=1S/C25H26N2O5/c1-30-25(29)17-6-9-22-20(13-17)21-14-27(11-10-23(21)26-22)24(28)16-4-7-18(8-5-16)32-15-19-3-2-12-31-19/h4-9,13,19,26H,2-3,10-12,14-15H2,1H3/t19-/m0/s1
InChIKeyZMUIKQYNLAGFDB-IBGZPJMESA-N
XLogP3.71
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,3-dihydro-1H-indene-5-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757669
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 46970816
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 3471344
[4-(oxolan-2-ylmethoxy)phenyl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859815
4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
CID 42648818
methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758204
methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32759505
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 38497321
(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2677890
methyl 2-(5-bromo-2-hydroxybenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757429

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 32756343) is methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)CC3.
What is the InChIKey of methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is ZMUIKQYNLAGFDB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N2O5/c1-30-25(29)17-6-9-22-20(13-17)21-14-27(11-10-23(21)26-22)24(28)16-4-7-18(8-5-16)32-15-19-3-2-12-31-19/h4-9,13,19,26H,2-3,10-12,14-15H2,1H3/t19-/m0/s1.
What are the key properties of methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 32756343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).