methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate

C19H18N2O6 — CID 135060684

IUPACmethyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate
SMILESCOC(=O)C(OC(C)=O)C(OC(C)=O)c1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C19H18N2O6/c1-10(22)26-17(18(19(24)25-3)27-11(2)23)16-15-13(8-9-20-16)12-6-4-5-7-14(12)21-15/h4-9,17-18,21H,1-3H3
InChIKeyBGSJVXNPBRPMMP-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.42
Rot. Bonds5

About methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate

methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate (PubChem CID 135060684) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate
PubChem CID135060684
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Namemethyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate
SMILESCOC(=O)C(OC(C)=O)C(OC(C)=O)c1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C19H18N2O6/c1-10(22)26-17(18(19(24)25-3)27-11(2)23)16-15-13(8-9-20-16)12-6-4-5-7-14(12)21-15/h4-9,17-18,21H,1-3H3
InChIKeyBGSJVXNPBRPMMP-UHFFFAOYSA-N
XLogP2.42
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanol
CID 53321045
9H-pyrido[3,4-b]indol-1-yl carbamate
CID 91488177
2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid
CID 57131980
tert-butyl N-[2-phenyl-1-(9H-pyrido[3,4-b]indol-1-yl)ethyl]carbamate
CID 10091617
1-(trideuteriomethyl)-9H-pyrido[3,4-b]indole
CID 46781679
(E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 90681564
bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one
CID 139046282
1-propyl-9H-pyrido[3,4-b]indole
CID 15381905
methyl 2-(9H-carbazol-3-yl)-2-hydroxyacetate
CID 117390881
1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole
CID 163409626
(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 163185799
1-(2-propan-2-yloxyethyl)-9H-pyrido[3,4-b]indole
CID 151654527

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate?
The IUPAC name of methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate (CID 135060684) is methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate.
What is the SMILES notation for methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate?
The canonical SMILES for methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate is COC(=O)C(OC(C)=O)C(OC(C)=O)c1nccc2c1[nH]c1ccccc12.
What is the InChIKey of methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate?
The InChIKey is BGSJVXNPBRPMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-10(22)26-17(18(19(24)25-3)27-11(2)23)16-15-13(8-9-20-16)12-6-4-5-7-14(12)21-15/h4-9,17-18,21H,1-3H3.
What are the key properties of methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate?
methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate has a molecular weight of 370.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate is sourced from PubChem (CID 135060684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).