3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

C23H26N2O2 — CID 90466743

IUPAC3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1cccc(C(=O)O)c1
InChIInChI=1S/C23H26N2O2/c1-15-12-16(2)22-19(9-10-24-22)20(15)14-25-11-4-3-8-21(25)17-6-5-7-18(13-17)23(26)27/h5-7,9-10,12-13,21,24H,3-4,8,11,14H2,1-2H3,(H,26,27)
InChIKeyIDAQIBNNEOTNPN-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.21
Rot. Bonds4

About 3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 90466743) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
PubChem CID90466743
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1cccc(C(=O)O)c1
InChIInChI=1S/C23H26N2O2/c1-15-12-16(2)22-19(9-10-24-22)20(15)14-25-11-4-3-8-21(25)17-6-5-7-18(13-17)23(26)27/h5-7,9-10,12-13,21,24H,3-4,8,11,14H2,1-2H3,(H,26,27)
InChIKeyIDAQIBNNEOTNPN-UHFFFAOYSA-N
XLogP5.21
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The IUPAC name of 3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 90466743) is 3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The InChIKey is IDAQIBNNEOTNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-15-12-16(2)22-19(9-10-24-22)20(15)14-25-11-4-3-8-21(25)17-6-5-7-18(13-17)23(26)27/h5-7,9-10,12-13,21,24H,3-4,8,11,14H2,1-2H3,(H,26,27).
What are the key properties of 3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 362.47 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 90466743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).