methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate

C18H18N2O4 — CID 10853556

IUPACmethyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)c(OC(=O)C(C)(C)C)cc1ncccc12
InChIInChI=1S/C18H18N2O4/c1-18(2,3)17(22)24-14-9-12-10(6-5-7-19-12)11-8-13(16(21)23-4)20-15(11)14/h5-9,20H,1-4H3
InChIKeySCIMUOXEGZSTRS-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.45
Rot. Bonds2

About methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate

methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate (PubChem CID 10853556) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate
PubChem CID10853556
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)c(OC(=O)C(C)(C)C)cc1ncccc12
InChIInChI=1S/C18H18N2O4/c1-18(2,3)17(22)24-14-9-12-10(6-5-7-19-12)11-8-13(16(21)23-4)20-15(11)14/h5-9,20H,1-4H3
InChIKeySCIMUOXEGZSTRS-UHFFFAOYSA-N
XLogP3.45
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate 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

Abecarnil
CID 65914
methyl 4-ethyl-6,7-dimethoxy-9H-pyrido(3,4-b)indole-3-carboxylate
CID 104999
Ethyl 4-(methoxymethyl)-6-(phenylmethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 121926
Ethyl 4-methyl-5-(1-methylethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 115210
6-Propoxy-4-(methoxymethyl)-beta-carboline-3-carboxylic acid ethyl ester
CID 131889
[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 10233712
6-Methoxy-4-methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041788
4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13141156
4-Ethyl-6-methoxy-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13141161
4-Ethyl-6-octyloxy-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 10715783
6-Benzyloxy-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 9997735
6-Benzyloxy-4-ethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13765249

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate?
The IUPAC name of methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate (CID 10853556) is methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate.
What is the SMILES notation for methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate?
The canonical SMILES for methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate is COC(=O)c1cc2c([nH]1)c(OC(=O)C(C)(C)C)cc1ncccc12.
What is the InChIKey of methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate?
The InChIKey is SCIMUOXEGZSTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-18(2,3)17(22)24-14-9-12-10(6-5-7-19-12)11-8-13(16(21)23-4)20-15(11)14/h5-9,20H,1-4H3.
What are the key properties of methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate?
methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate is sourced from PubChem (CID 10853556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).