3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid

C22H24N4O4 — CID 45495264

IUPAC3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc(C(C(=O)O)N2CCN(Cc3cccnc3)CC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C22H24N4O4/c1-24-14-18(17-5-4-16(21(27)28)11-19(17)24)20(22(29)30)26-9-7-25(8-10-26)13-15-3-2-6-23-12-15/h2-6,11-12,14,20H,7-10,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyPEOIBYQKPLKOLN-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.21
Rot. Bonds6

About 3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid

3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid (PubChem CID 45495264) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
PubChem CID45495264
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc(C(C(=O)O)N2CCN(Cc3cccnc3)CC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C22H24N4O4/c1-24-14-18(17-5-4-16(21(27)28)11-19(17)24)20(22(29)30)26-9-7-25(8-10-26)13-15-3-2-6-23-12-15/h2-6,11-12,14,20H,7-10,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyPEOIBYQKPLKOLN-UHFFFAOYSA-N
XLogP2.21
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid with MolForge

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Related Compounds

3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495316
3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51720106
3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45493804
3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719850
(2R)-2-(2-methylsulfanylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97193072
3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45494919
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29128823
1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid
CID 51717093
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 39047640
3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51717752
(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97207767

Frequently Asked Questions

What is the IUPAC name of 3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid (CID 45495264) is 3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid is Cn1cc(C(C(=O)O)N2CCN(Cc3cccnc3)CC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
The InChIKey is PEOIBYQKPLKOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-24-14-18(17-5-4-16(21(27)28)11-19(17)24)20(22(29)30)26-9-7-25(8-10-26)13-15-3-2-6-23-12-15/h2-6,11-12,14,20H,7-10,13H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 45495264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).