ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

C22H32N2O3 — CID 143709188

IUPACethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(nc2c1CC(O)CC)CCC(C(C)(C)C)C3
InChIInChI=1S/C22H32N2O3/c1-6-15(25)12-16-19-18(24-20(16)21(26)27-7-2)11-13-10-14(22(3,4)5)8-9-17(13)23-19/h11,14-15,24-25H,6-10,12H2,1-5H3
InChIKeyICCLJWOLYJLTQS-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.20
Rot. Bonds5

About ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (PubChem CID 143709188) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
PubChem CID143709188
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nameethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(nc2c1CC(O)CC)CCC(C(C)(C)C)C3
InChIInChI=1S/C22H32N2O3/c1-6-15(25)12-16-19-18(24-20(16)21(26)27-7-2)11-13-10-14(22(3,4)5)8-9-17(13)23-19/h11,14-15,24-25H,6-10,12H2,1-5H3
InChIKeyICCLJWOLYJLTQS-UHFFFAOYSA-N
XLogP4.20
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate with MolForge

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Related Compounds

Dichotomine D
CID 11221150
Sphecoline C
CID 11471210
methyl 1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 71613142
4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid
CID 166628621
5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid
CID 166634664
butyl 1-(1,2-dihydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 21585570
Methyl 1-(propionic acid)-beta-carboline-3-carboxylate
CID 102442322
Ethyl[7-(2-ethyl-6-methyl-benzylamino)-2-methyl-1h-pyrrolo[3,2-b]pyridine-5-carboxylate]
CID 131738673
Ethyl[7-(2,6-dimethyl-benzylamino)-2-methyl-1h-pyrrolo[3,2-b]pyridine-5-carboxylate]
CID 131738676
ethyl 3-(2-fluorophenyl)-5-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 59490932
fluoro 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
CID 143709169
fluoro 7-tert-butyl-3-ethenyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
CID 143709199

Frequently Asked Questions

What is the IUPAC name of ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The IUPAC name of ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (CID 143709188) is ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The canonical SMILES for ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is CCOC(=O)c1[nH]c2cc3c(nc2c1CC(O)CC)CCC(C(C)(C)C)C3.
What is the InChIKey of ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The InChIKey is ICCLJWOLYJLTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-6-15(25)12-16-19-18(24-20(16)21(26)27-7-2)11-13-10-14(22(3,4)5)8-9-17(13)23-19/h11,14-15,24-25H,6-10,12H2,1-5H3.
What are the key properties of ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is sourced from PubChem (CID 143709188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).