3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid

C22H24N4O4 — CID 51718775

IUPAC3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc([C@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C22H24N4O4/c1-24-14-18(17-11-16(21(27)28)4-5-19(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)/t20-/m1/s1
InChIKeyLQQHNDROHIFTEC-HXUWFJFHSA-N
MW408.46 g/mol
LogP2.21
Rot. Bonds6

About 3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid

3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid (PubChem CID 51718775) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
PubChem CID51718775
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc([C@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C22H24N4O4/c1-24-14-18(17-11-16(21(27)28)4-5-19(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)/t20-/m1/s1
InChIKeyLQQHNDROHIFTEC-HXUWFJFHSA-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

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Related Compounds

3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719850
3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45493804
3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51720881
3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719081
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid
CID 45495113
3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid
CID 51720295
(2R)-2-(2-methylsulfanylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97193072
3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45495031
3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495316
1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid
CID 51718784
(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-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid (CID 51718775) is 3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid is Cn1cc([C@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
The InChIKey is LQQHNDROHIFTEC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-24-14-18(17-11-16(21(27)28)4-5-19(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)/t20-/m1/s1.
What are the key properties of 3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-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-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 51718775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).