(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid

C18H23N3O5 — CID 51718305

IUPAC(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCOc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(C)CC1)cn2CC(=O)O
InChIInChI=1S/C18H23N3O5/c1-19-5-7-20(8-6-19)17(18(24)25)14-10-21(11-16(22)23)15-4-3-12(26-2)9-13(14)15/h3-4,9-10,17H,5-8,11H2,1-2H3,(H,22,23)(H,24,25)/t17-/m1/s1
InChIKeyWOLWVJSTEXLZDJ-QGZVFWFLSA-N
MW361.40 g/mol
LogP1.11
Rot. Bonds6

About (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid

(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid (PubChem CID 51718305) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid
PubChem CID51718305
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCOc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(C)CC1)cn2CC(=O)O
InChIInChI=1S/C18H23N3O5/c1-19-5-7-20(8-6-19)17(18(24)25)14-10-21(11-16(22)23)15-4-3-12(26-2)9-13(14)15/h3-4,9-10,17H,5-8,11H2,1-2H3,(H,22,23)(H,24,25)/t17-/m1/s1
InChIKeyWOLWVJSTEXLZDJ-QGZVFWFLSA-N
XLogP1.11
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
CID 45495495
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
CID 51721496
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45494588
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45495662
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45493355
3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid
CID 51717574
(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51719698
3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
CID 45491824
3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid
CID 45494742
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45493430
(2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid
CID 51719663
(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
CID 51721142

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid?
The IUPAC name of (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid (CID 51718305) is (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid is COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(C)CC1)cn2CC(=O)O.
What is the InChIKey of (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid?
The InChIKey is WOLWVJSTEXLZDJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-19-5-7-20(8-6-19)17(18(24)25)14-10-21(11-16(22)23)15-4-3-12(26-2)9-13(14)15/h3-4,9-10,17H,5-8,11H2,1-2H3,(H,22,23)(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid?
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid has a molecular weight of 361.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 51718305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).