2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid

C21H22N2O2 — CID 177008935

IUPAC2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid
SMILESCNC1CCCc2c1c1ccccc1n2Cc1ccccc1C(=O)O
InChIInChI=1S/C21H22N2O2/c1-22-17-10-6-12-19-20(17)16-9-4-5-11-18(16)23(19)13-14-7-2-3-8-15(14)21(24)25/h2-5,7-9,11,17,22H,6,10,12-13H2,1H3,(H,24,25)
InChIKeyIUVWLJHGAOBUMP-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.98
Rot. Bonds4

About 2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid

2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid (PubChem CID 177008935) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid
PubChem CID177008935
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid
SMILESCNC1CCCc2c1c1ccccc1n2Cc1ccccc1C(=O)O
InChIInChI=1S/C21H22N2O2/c1-22-17-10-6-12-19-20(17)16-9-4-5-11-18(16)23(19)13-14-7-2-3-8-15(14)21(24)25/h2-5,7-9,11,17,22H,6,10,12-13H2,1H3,(H,24,25)
InChIKeyIUVWLJHGAOBUMP-UHFFFAOYSA-N
XLogP3.98
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid
CID 177008837
2-[(2-cyclobutylbenzimidazol-1-yl)methyl]benzoic acid
CID 94747736
2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid
CID 177008846
9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 177008886
ethane;1-(9-ethyl-1,2,3,4-tetrahydrocarbazol-4-yl)ethanone
CID 91537262
5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
CID 44564616
1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one
CID 81116428
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
(4R)-9-methyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 129405918
4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-methylbenzamide
CID 130258049
3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207148
[9-(2-(18F)fluoroethyl)-1,2,3,4-tetrahydrocarbazol-4-yl]-piperidin-1-ylmethanone
CID 57392496

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid (CID 177008935) is 2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid is CNC1CCCc2c1c1ccccc1n2Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid?
The InChIKey is IUVWLJHGAOBUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-22-17-10-6-12-19-20(17)16-9-4-5-11-18(16)23(19)13-14-7-2-3-8-15(14)21(24)25/h2-5,7-9,11,17,22H,6,10,12-13H2,1H3,(H,24,25).
What are the key properties of 2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid?
2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid is sourced from PubChem (CID 177008935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).