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

C20H20N2O2 — CID 177008837

IUPAC2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid
SMILESNC1CCCc2c1c1ccccc1n2Cc1ccccc1C(=O)O
InChIInChI=1S/C20H20N2O2/c21-16-9-5-11-18-19(16)15-8-3-4-10-17(15)22(18)12-13-6-1-2-7-14(13)20(23)24/h1-4,6-8,10,16H,5,9,11-12,21H2,(H,23,24)
InChIKeyDHTDTGDMULQXJW-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.72
Rot. Bonds3

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

2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid (PubChem CID 177008837) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid
PubChem CID177008837
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid
SMILESNC1CCCc2c1c1ccccc1n2Cc1ccccc1C(=O)O
InChIInChI=1S/C20H20N2O2/c21-16-9-5-11-18-19(16)15-8-3-4-10-17(15)22(18)12-13-6-1-2-7-14(13)20(23)24/h1-4,6-8,10,16H,5,9,11-12,21H2,(H,23,24)
InChIKeyDHTDTGDMULQXJW-UHFFFAOYSA-N
XLogP3.72
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.72
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-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid
CID 177008935
2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid
CID 177008846
2-[(2-cyclobutylbenzimidazol-1-yl)methyl]benzoic acid
CID 94747736
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
5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
CID 44564616
2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid
CID 82592592
2-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 43473268
5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
CID 162426350
(2S)-2-amino-3-[(1S)-1-amino-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid
CID 122369704
ethane;1-(9-ethyl-1,2,3,4-tetrahydrocarbazol-4-yl)ethanone
CID 91537262
[9-(2-(18F)fluoroethyl)-1,2,3,4-tetrahydrocarbazol-4-yl]-piperidin-1-ylmethanone
CID 57392496
2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 107223479

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid?
The IUPAC name of 2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid (CID 177008837) is 2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid is NC1CCCc2c1c1ccccc1n2Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid?
The InChIKey is DHTDTGDMULQXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c21-16-9-5-11-18-19(16)15-8-3-4-10-17(15)22(18)12-13-6-1-2-7-14(13)20(23)24/h1-4,6-8,10,16H,5,9,11-12,21H2,(H,23,24).
What are the key properties of 2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid?
2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid is sourced from PubChem (CID 177008837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).