3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid

C19H22N4O4 — CID 45495316

IUPAC3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc(C(C(=O)O)N2CCN(CCC#N)CC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H22N4O4/c1-21-12-15(14-4-3-13(18(24)25)11-16(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)
InChIKeyONECCGBTIMXEGL-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.53
Rot. Bonds6

About 3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid

3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid (PubChem CID 45495316) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
PubChem CID45495316
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc(C(C(=O)O)N2CCN(CCC#N)CC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H22N4O4/c1-21-12-15(14-4-3-13(18(24)25)11-16(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)
InChIKeyONECCGBTIMXEGL-UHFFFAOYSA-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-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719081
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-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid
CID 45495113
3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51720881
3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51717752
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45494919
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
3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid
CID 51720295
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid
CID 42652144

Frequently Asked Questions

What is the IUPAC name of 3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid (CID 45495316) is 3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid is Cn1cc(C(C(=O)O)N2CCN(CCC#N)CC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
The InChIKey is ONECCGBTIMXEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-21-12-15(14-4-3-13(18(24)25)11-16(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).
What are the key properties of 3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-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-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 45495316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).