4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid

C17H20N2O2 — CID 154477706

IUPAC4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid
SMILESCC1(C)CC(C(=O)O)=C2Nc3ccccc3C23CCNC13
InChIInChI=1S/C17H20N2O2/c1-16(2)9-10(14(20)21)13-17(7-8-18-15(16)17)11-5-3-4-6-12(11)19-13/h3-6,15,18-19H,7-9H2,1-2H3,(H,20,21)
InChIKeyMRCYGVQHKHDCKI-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.48
Rot. Bonds1

About 4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid

4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid (PubChem CID 154477706) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid
PubChem CID154477706
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid
SMILESCC1(C)CC(C(=O)O)=C2Nc3ccccc3C23CCNC13
InChIInChI=1S/C17H20N2O2/c1-16(2)9-10(14(20)21)13-17(7-8-18-15(16)17)11-5-3-4-6-12(11)19-13/h3-6,15,18-19H,7-9H2,1-2H3,(H,20,21)
InChIKeyMRCYGVQHKHDCKI-UHFFFAOYSA-N
XLogP2.48
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid with MolForge

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Related Compounds

methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
CID 10829989
(2'S,3S)-2'-ethylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 131857394
methyl (12R,19R)-12-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 11484957
methyl 12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
CID 85313827
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
methyl (1R,12R,16R,17R,22R)-17-hydroxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate
CID 132566485
methyl 12-ethyl-16-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 14108852
methyl (1R,12S,19S)-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 15450073
methyl (1R,12R,19R)-12-[(1S)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 162847858
methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
CID 51051768
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid?
The IUPAC name of 4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid (CID 154477706) is 4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid is CC1(C)CC(C(=O)O)=C2Nc3ccccc3C23CCNC13.
What is the InChIKey of 4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid?
The InChIKey is MRCYGVQHKHDCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-16(2)9-10(14(20)21)13-17(7-8-18-15(16)17)11-5-3-4-6-12(11)19-13/h3-6,15,18-19H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid?
4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 2.48, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid is sourced from PubChem (CID 154477706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).