3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid

C22H23NO3 — CID 177008901

IUPAC3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid
SMILESCOc1cccc(C(=O)O)c1C(C)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C22H23NO3/c1-14(21-17(22(24)25)10-7-13-20(21)26-2)23-18-11-5-3-8-15(18)16-9-4-6-12-19(16)23/h3,5,7-8,10-11,13-14H,4,6,9,12H2,1-2H3,(H,24,25)
InChIKeyBTHUWGRBABDNIF-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.84
Rot. Bonds4

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

3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid (PubChem CID 177008901) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid
PubChem CID177008901
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid
SMILESCOc1cccc(C(=O)O)c1C(C)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C22H23NO3/c1-14(21-17(22(24)25)10-7-13-20(21)26-2)23-18-11-5-3-8-15(18)16-9-4-6-12-19(16)23/h3,5,7-8,10-11,13-14H,4,6,9,12H2,1-2H3,(H,24,25)
InChIKeyBTHUWGRBABDNIF-UHFFFAOYSA-N
XLogP4.84
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid?
The IUPAC name of 3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid (CID 177008901) is 3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid.
What is the SMILES notation for 3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid?
The canonical SMILES for 3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid is COc1cccc(C(=O)O)c1C(C)n1c2c(c3ccccc31)CCCC2.
What is the InChIKey of 3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid?
The InChIKey is BTHUWGRBABDNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-14(21-17(22(24)25)10-7-13-20(21)26-2)23-18-11-5-3-8-15(18)16-9-4-6-12-19(16)23/h3,5,7-8,10-11,13-14H,4,6,9,12H2,1-2H3,(H,24,25).
What are the key properties of 3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid?
3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid is sourced from PubChem (CID 177008901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).