4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid

C19H22N4O6 — CID 45492779

IUPAC4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
SMILESO=CN1CCN(C(C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1
InChIInChI=1S/C19H22N4O6/c24-11-22-5-7-23(8-6-22)18(19(28)29)14-10-20-15-2-1-12(9-13(14)15)21-16(25)3-4-17(26)27/h1-2,9-11,18,20H,3-8H2,(H,21,25)(H,26,27)(H,28,29)
InChIKeyQRSPRMDBNIKXLC-UHFFFAOYSA-N
MW402.41 g/mol
LogP0.87
Rot. Bonds8

About 4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid

4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid (PubChem CID 45492779) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
PubChem CID45492779
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Name4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
SMILESO=CN1CCN(C(C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1
InChIInChI=1S/C19H22N4O6/c24-11-22-5-7-23(8-6-22)18(19(28)29)14-10-20-15-2-1-12(9-13(14)15)21-16(25)3-4-17(26)27/h1-2,9-11,18,20H,3-8H2,(H,21,25)(H,26,27)(H,28,29)
InChIKeyQRSPRMDBNIKXLC-UHFFFAOYSA-N
XLogP0.87
TPSA143.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid (CID 45492779) is 4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid is O=CN1CCN(C(C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1.
What is the InChIKey of 4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The InChIKey is QRSPRMDBNIKXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6/c24-11-22-5-7-23(8-6-22)18(19(28)29)14-10-20-15-2-1-12(9-13(14)15)21-16(25)3-4-17(26)27/h1-2,9-11,18,20H,3-8H2,(H,21,25)(H,26,27)(H,28,29).
What are the key properties of 4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 402.41 g/mol, XLogP of 0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 45492779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).