1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid

C12H11NO2 — CID 151968485

IUPAC1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid
SMILESO=C(O)C1C=Cc2cccc3c2C1CN3
InChIInChI=1S/C12H11NO2/c14-12(15)8-5-4-7-2-1-3-10-11(7)9(8)6-13-10/h1-5,8-9,13H,6H2,(H,14,15)
InChIKeyUADYDDMMXNRJJN-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.92
Rot. Bonds1

About 1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid

1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid (PubChem CID 151968485) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid.

Molecular Properties

Compound Name1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid
PubChem CID151968485
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid
SMILESO=C(O)C1C=Cc2cccc3c2C1CN3
InChIInChI=1S/C12H11NO2/c14-12(15)8-5-4-7-2-1-3-10-11(7)9(8)6-13-10/h1-5,8-9,13H,6H2,(H,14,15)
InChIKeyUADYDDMMXNRJJN-UHFFFAOYSA-N
XLogP1.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-2,3-dihydro-1H-indole-3-carboxylic acid
CID 82277350
2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 117199572
3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
CID 117200016
3-(4-chloro-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
CID 117200012
(3S)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 34181194
4-hydroxy-2,3-dihydro-1H-indole-3-carbaldehyde
CID 117200365
(6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 154117189
8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 83825671
2-(4-methoxy-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 82276657
[(1S)-1-carboxy-2-(2,3-dihydro-1H-indol-3-yl)ethyl]azanium
CID 162469017
7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 13334345
2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 57426192

Frequently Asked Questions

What is the IUPAC name of 1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid?
The IUPAC name of 1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid (CID 151968485) is 1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid.
What is the SMILES notation for 1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid?
The canonical SMILES for 1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid is O=C(O)C1C=Cc2cccc3c2C1CN3.
What is the InChIKey of 1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid?
The InChIKey is UADYDDMMXNRJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c14-12(15)8-5-4-7-2-1-3-10-11(7)9(8)6-13-10/h1-5,8-9,13H,6H2,(H,14,15).
What are the key properties of 1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid?
1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid has a molecular weight of 201.23 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid is sourced from PubChem (CID 151968485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).