2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid

C24H26N4O5 — CID 42654626

IUPAC2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid
SMILESCCOC(=O)N1CCN(C(C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1
InChIInChI=1S/C24H26N4O5/c1-2-33-24(32)28-12-10-27(11-13-28)21(23(30)31)19-15-25-20-9-8-17(14-18(19)20)26-22(29)16-6-4-3-5-7-16/h3-9,14-15,21,25H,2,10-13H2,1H3,(H,26,29)(H,30,31)
InChIKeyFOFFMBGYMDOTNU-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.32
Rot. Bonds6

About 2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid

2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid (PubChem CID 42654626) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid
PubChem CID42654626
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid
SMILESCCOC(=O)N1CCN(C(C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1
InChIInChI=1S/C24H26N4O5/c1-2-33-24(32)28-12-10-27(11-13-28)21(23(30)31)19-15-25-20-9-8-17(14-18(19)20)26-22(29)16-6-4-3-5-7-16/h3-9,14-15,21,25H,2,10-13H2,1H3,(H,26,29)(H,30,31)
InChIKeyFOFFMBGYMDOTNU-UHFFFAOYSA-N
XLogP3.32
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 51721906
2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 45495903
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid
CID 39033906
(3S)-1-[(S)-(5-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid
CID 51695829
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42581936
4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 45492779
(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29137217
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493997
(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51716854
4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 39036311

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid (CID 42654626) is 2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid is CCOC(=O)N1CCN(C(C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1.
What is the InChIKey of 2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid?
The InChIKey is FOFFMBGYMDOTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-2-33-24(32)28-12-10-27(11-13-28)21(23(30)31)19-15-25-20-9-8-17(14-18(19)20)26-22(29)16-6-4-3-5-7-16/h3-9,14-15,21,25H,2,10-13H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid?
2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid has a molecular weight of 450.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 42654626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).