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

C42H58N4O6 — CID 158515076

IUPACethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESC=CCc1c(C(=O)OCC)[nH]c2cc3c(nc12)CCC(C(C)(C)C)C3.CCOC(=O)c1[nH]c2cc3c(nc2c1CC(O)CO)CCC(C(C)(C)C)C3
InChIInChI=1S/C21H30N2O4.C21H28N2O2/c1-5-27-20(26)19-15(10-14(25)11-24)18-17(23-19)9-12-8-13(21(2,3)4)6-7-16(12)22-18;1-6-8-15-18-17(23-19(15)20(24)25-7-2)12-13-11-14(21(3,4)5)9-10-16(13)22-18/h9,13-14,23-25H,5-8,10-11H2,1-4H3;6,12,14,23H,1,7-11H2,2-5H3
InChIKeyHLNKGYDYLNGIQZ-UHFFFAOYSA-N
MW714.95 g/mol
LogP7.41
Rot. Bonds9

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

ethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (PubChem CID 158515076) has the molecular formula C42H58N4O6 and a molecular weight of 714.95 g/mol. Its IUPAC name is ethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
PubChem CID158515076
Molecular FormulaC42H58N4O6
Molecular Weight714.95 g/mol
Exact Mass714.44
IUPAC Nameethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESC=CCc1c(C(=O)OCC)[nH]c2cc3c(nc12)CCC(C(C)(C)C)C3.CCOC(=O)c1[nH]c2cc3c(nc2c1CC(O)CO)CCC(C(C)(C)C)C3
InChIInChI=1S/C21H30N2O4.C21H28N2O2/c1-5-27-20(26)19-15(10-14(25)11-24)18-17(23-19)9-12-8-13(21(2,3)4)6-7-16(12)22-18;1-6-8-15-18-17(23-19(15)20(24)25-7-2)12-13-11-14(21(3,4)5)9-10-16(13)22-18/h9,13-14,23-25H,5-8,10-11H2,1-4H3;6,12,14,23H,1,7-11H2,2-5H3
InChIKeyHLNKGYDYLNGIQZ-UHFFFAOYSA-N
XLogP7.41
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]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

methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 44626582
methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 101204176
1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 162411114
methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate;hydrate
CID 168306002
methyl 1-(3-(hydroxymethyl)quinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 23584224
ethyl 4-(2-ethoxycarbonyl-3H-pyrrolo[2,3-c]quinolin-4-yl)-3H-pyrrolo[2,3-c]quinoline-2-carboxylate
CID 10961810
methyl 1-[(1R)-1-benzoyloxy-2-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 60144394
methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 23204505
methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 23204515
methyl 1-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 23204517
ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
CID 24829335
ethyl 7-tert-butyl-3-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
CID 44176444

Frequently Asked Questions

What is the IUPAC name of ethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The IUPAC name of ethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (CID 158515076) is ethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The canonical SMILES for ethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is C=CCc1c(C(=O)OCC)[nH]c2cc3c(nc12)CCC(C(C)(C)C)C3.CCOC(=O)c1[nH]c2cc3c(nc2c1CC(O)CO)CCC(C(C)(C)C)C3.
What is the InChIKey of ethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The InChIKey is HLNKGYDYLNGIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4.C21H28N2O2/c1-5-27-20(26)19-15(10-14(25)11-24)18-17(23-19)9-12-8-13(21(2,3)4)6-7-16(12)22-18;1-6-8-15-18-17(23-19(15)20(24)25-7-2)12-13-11-14(21(3,4)5)9-10-16(13)22-18/h9,13-14,23-25H,5-8,10-11H2,1-4H3;6,12,14,23H,1,7-11H2,2-5H3.
What are the key properties of ethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
ethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate has a molecular weight of 714.95 g/mol, XLogP of 7.41, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-tert-butyl-3-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is sourced from PubChem (CID 158515076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).