methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid

C37H44N2O6 — CID 158428166

IUPACmethyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CC(C1CCOCC1)CC3.O=C(O)c1ccc2[nH]c3c(c2c1)CC(C1CCOCC1)CC3
InChIInChI=1S/C19H23NO3.C18H21NO3/c1-22-19(21)14-3-5-18-16(11-14)15-10-13(2-4-17(15)20-18)12-6-8-23-9-7-12;20-18(21)13-2-4-17-15(10-13)14-9-12(1-3-16(14)19-17)11-5-7-22-8-6-11/h3,5,11-13,20H,2,4,6-10H2,1H3;2,4,10-12,19H,1,3,5-9H2,(H,20,21)
InChIKeyHBHXISCDVIRGMO-UHFFFAOYSA-N
MW612.77 g/mol
LogP6.88
Rot. Bonds4

About methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid

methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid (PubChem CID 158428166) has the molecular formula C37H44N2O6 and a molecular weight of 612.77 g/mol. Its IUPAC name is methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid.

Molecular Properties

Compound Namemethyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
PubChem CID158428166
Molecular FormulaC37H44N2O6
Molecular Weight612.77 g/mol
Exact Mass612.32
IUPAC Namemethyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CC(C1CCOCC1)CC3.O=C(O)c1ccc2[nH]c3c(c2c1)CC(C1CCOCC1)CC3
InChIInChI=1S/C19H23NO3.C18H21NO3/c1-22-19(21)14-3-5-18-16(11-14)15-10-13(2-4-17(15)20-18)12-6-8-23-9-7-12;20-18(21)13-2-4-17-15(10-13)14-9-12(1-3-16(14)19-17)11-5-7-22-8-6-11/h3,5,11-13,20H,2,4,6-10H2,1H3;2,4,10-12,19H,1,3,5-9H2,(H,20,21)
InChIKeyHBHXISCDVIRGMO-UHFFFAOYSA-N
XLogP6.88
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid with MolForge

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Related Compounds

2-(Ethoxycarbonyl)-1H-indole-5-carboxylic acid
CID 18071365
Methyl Carbazole-3-Carboxylate
CID 504069
2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 729801
3-methyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 2791194
ethyl 1-hydroxy-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate
CID 2840871
6,7,8,9-Tetrahydro-5H-carbazole-3-carboxylic acid ethyl ester
CID 827439
2,3-Dimethyl-1H-indole-5-carboxylic acid
CID 693386
(Z)-3-((4-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl)methylene)-2-oxoindoline-5-carboxylic acid
CID 44425786
methyl 7-tert-butyl-9H-carbazole-3-carboxylate
CID 46244082
diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate
CID 4314979
ethyl 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylate
CID 215970
ethyl 9H-carbazole-3-carboxylate
CID 1935506

Frequently Asked Questions

What is the IUPAC name of methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid?
The IUPAC name of methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid (CID 158428166) is methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid.
What is the SMILES notation for methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid?
The canonical SMILES for methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid is COC(=O)c1ccc2[nH]c3c(c2c1)CC(C1CCOCC1)CC3.O=C(O)c1ccc2[nH]c3c(c2c1)CC(C1CCOCC1)CC3.
What is the InChIKey of methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid?
The InChIKey is HBHXISCDVIRGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3.C18H21NO3/c1-22-19(21)14-3-5-18-16(11-14)15-10-13(2-4-17(15)20-18)12-6-8-23-9-7-12;20-18(21)13-2-4-17-15(10-13)14-9-12(1-3-16(14)19-17)11-5-7-22-8-6-11/h3,5,11-13,20H,2,4,6-10H2,1H3;2,4,10-12,19H,1,3,5-9H2,(H,20,21).
What are the key properties of methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid?
methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid has a molecular weight of 612.77 g/mol, XLogP of 6.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid is sourced from PubChem (CID 158428166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).