4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid

C20H26N4O5 — CID 39044851

IUPAC4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
SMILESCCN1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1
InChIInChI=1S/C20H26N4O5/c1-2-23-7-9-24(10-8-23)19(20(28)29)15-12-21-16-11-13(3-4-14(15)16)22-17(25)5-6-18(26)27/h3-4,11-12,19,21H,2,5-10H2,1H3,(H,22,25)(H,26,27)(H,28,29)/t19-/m0/s1
InChIKeyLHZKCVFVKNKNNE-IBGZPJMESA-N
MW402.45 g/mol
LogP1.73
Rot. Bonds8

About 4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid

4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid (PubChem CID 39044851) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
PubChem CID39044851
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
SMILESCCN1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1
InChIInChI=1S/C20H26N4O5/c1-2-23-7-9-24(10-8-23)19(20(28)29)15-12-21-16-11-13(3-4-14(15)16)22-17(25)5-6-18(26)27/h3-4,11-12,19,21H,2,5-10H2,1H3,(H,22,25)(H,26,27)(H,28,29)/t19-/m0/s1
InChIKeyLHZKCVFVKNKNNE-IBGZPJMESA-N
XLogP1.73
TPSA125.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045688
4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39047715
4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 45492779
4-[[3-[carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 42654248
4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045617
4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 39036311
4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 51720723
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 51719968
4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 42655821
2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493793
(2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid
CID 39336456

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid (CID 39044851) is 4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid is CCN1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1.
What is the InChIKey of 4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The InChIKey is LHZKCVFVKNKNNE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N4O5/c1-2-23-7-9-24(10-8-23)19(20(28)29)15-12-21-16-11-13(3-4-14(15)16)22-17(25)5-6-18(26)27/h3-4,11-12,19,21H,2,5-10H2,1H3,(H,22,25)(H,26,27)(H,28,29)/t19-/m0/s1.
What are the key properties of 4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid has a molecular weight of 402.45 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39044851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).