3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid

C19H22N4O4 — CID 51719081

IUPAC3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc([C@H](C(=O)O)N2CCN(CCC#N)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C19H22N4O4/c1-21-12-15(14-11-13(18(24)25)3-4-16(14)21)17(19(26)27)23-9-7-22(8-10-23)6-2-5-20/h3-4,11-12,17H,2,6-10H2,1H3,(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyCZCUUGSERIPKKY-QGZVFWFLSA-N
MW370.41 g/mol
LogP1.53
Rot. Bonds6

About 3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid

3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid (PubChem CID 51719081) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
PubChem CID51719081
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc([C@H](C(=O)O)N2CCN(CCC#N)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C19H22N4O4/c1-21-12-15(14-11-13(18(24)25)3-4-16(14)21)17(19(26)27)23-9-7-22(8-10-23)6-2-5-20/h3-4,11-12,17H,2,6-10H2,1H3,(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyCZCUUGSERIPKKY-QGZVFWFLSA-N
XLogP1.53
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495316
3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51720881
3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid
CID 51720295
3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45493804
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719850
3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45495031
3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51720106
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 45492183
3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 51718260
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid
CID 45495113

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid (CID 51719081) is 3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid is Cn1cc([C@H](C(=O)O)N2CCN(CCC#N)CC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
The InChIKey is CZCUUGSERIPKKY-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-21-12-15(14-11-13(18(24)25)3-4-16(14)21)17(19(26)27)23-9-7-22(8-10-23)6-2-5-20/h3-4,11-12,17H,2,6-10H2,1H3,(H,24,25)(H,26,27)/t17-/m1/s1.
What are the key properties of 3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 1.53, 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-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 51719081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).