9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid

C21H21NO3 — CID 22739584

IUPAC9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
SMILESCOc1cccc2c1c1c(n2Cc2ccccc2)CCCC1C(=O)O
InChIInChI=1S/C21H21NO3/c1-25-18-12-6-11-17-20(18)19-15(21(23)24)9-5-10-16(19)22(17)13-14-7-3-2-4-8-14/h2-4,6-8,11-12,15H,5,9-10,13H2,1H3,(H,23,24)
InChIKeyQIBDSPVXVMCOLO-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.20
Rot. Bonds4

About 9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid

9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid (PubChem CID 22739584) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid.

Molecular Properties

Compound Name9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
PubChem CID22739584
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
SMILESCOc1cccc2c1c1c(n2Cc2ccccc2)CCCC1C(=O)O
InChIInChI=1S/C21H21NO3/c1-25-18-12-6-11-17-20(18)19-15(21(23)24)9-5-10-16(19)22(17)13-14-7-3-2-4-8-14/h2-4,6-8,11-12,15H,5,9-10,13H2,1H3,(H,23,24)
InChIKeyQIBDSPVXVMCOLO-UHFFFAOYSA-N
XLogP4.20
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid 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 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate
CID 21055274
5-(2-aminoethoxy)-9-benzyl-7-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 22739132
sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate
CID 23676539
methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
CID 91029478
methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
CID 90866602
2-(9-benzyl-5,7-dimethoxy-1,2,3,4-tetrahydrocarbazol-4-yl)acetamide
CID 139893616
acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium
CID 91018935
2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10226991
2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10279540
2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10181415
1-benzyl-4-methoxy-2,3-dimethylindole
CID 102087023
methyl 2-[[1-carbamoyl-4-[(4-phenylphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 91493114

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid?
The IUPAC name of 9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid (CID 22739584) is 9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid.
What is the SMILES notation for 9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid?
The canonical SMILES for 9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid is COc1cccc2c1c1c(n2Cc2ccccc2)CCCC1C(=O)O.
What is the InChIKey of 9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid?
The InChIKey is QIBDSPVXVMCOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-18-12-6-11-17-20(18)19-15(21(23)24)9-5-10-16(19)22(17)13-14-7-3-2-4-8-14/h2-4,6-8,11-12,15H,5,9-10,13H2,1H3,(H,23,24).
What are the key properties of 9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid?
9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid is sourced from PubChem (CID 22739584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).