3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid

C24H25N3O6 — CID 45495113

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc(C(C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C24H25N3O6/c1-25-13-18(17-4-3-16(23(28)29)11-19(17)25)22(24(30)31)27-8-6-26(7-9-27)12-15-2-5-20-21(10-15)33-14-32-20/h2-5,10-11,13,22H,6-9,12,14H2,1H3,(H,28,29)(H,30,31)
InChIKeyJDYDLVVRZPZFBH-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.55
Rot. Bonds6

About 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid

3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid (PubChem CID 45495113) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid
PubChem CID45495113
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc(C(C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C24H25N3O6/c1-25-13-18(17-4-3-16(23(28)29)11-19(17)25)22(24(30)31)27-8-6-26(7-9-27)12-15-2-5-20-21(10-15)33-14-32-20/h2-5,10-11,13,22H,6-9,12,14H2,1H3,(H,28,29)(H,30,31)
InChIKeyJDYDLVVRZPZFBH-UHFFFAOYSA-N
XLogP2.55
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid with MolForge

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Related Compounds

3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51719593
3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719850
3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719081
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 29111404
3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45494919
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110768964
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid (CID 45495113) is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid is Cn1cc(C(C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid?
The InChIKey is JDYDLVVRZPZFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-25-13-18(17-4-3-16(23(28)29)11-19(17)25)22(24(30)31)27-8-6-26(7-9-27)12-15-2-5-20-21(10-15)33-14-32-20/h2-5,10-11,13,22H,6-9,12,14H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid?
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 45495113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).