2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid

C23H29N5O5S — CID 70963678

IUPAC2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid
SMILESNc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C23H29N5O5S/c24-21-7-3-11-27(21)13-9-19(23(31)28-12-2-4-16(15-28)14-22(29)30)26-34(32,33)20-6-1-5-18-17(20)8-10-25-18/h1,3,5-8,10-11,16,19,25-26H,2,4,9,12-15,24H2,(H,29,30)
InChIKeyHOUWNEIFRODREQ-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.00
Rot. Bonds9

About 2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid

2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid (PubChem CID 70963678) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid
PubChem CID70963678
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid
SMILESNc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C23H29N5O5S/c24-21-7-3-11-27(21)13-9-19(23(31)28-12-2-4-16(15-28)14-22(29)30)26-34(32,33)20-6-1-5-18-17(20)8-10-25-18/h1,3,5-8,10-11,16,19,25-26H,2,4,9,12-15,24H2,(H,29,30)
InChIKeyHOUWNEIFRODREQ-UHFFFAOYSA-N
XLogP2.00
TPSA150.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 70963687
methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate
CID 58509260
4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid
CID 58504857
N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509283
N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 70963904
methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate
CID 76807879
N-[4-(2-cyanopyrrol-1-yl)-1-(1,4-oxazepan-4-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509167
N-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-1H-indole-4-sulfonamide
CID 58504905
N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(methylamino)pyrrol-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 143877618
N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509204
1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidine-4-carboxylic acid
CID 123914930
2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid
CID 58509352

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid (CID 70963678) is 2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid is Nc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid?
The InChIKey is HOUWNEIFRODREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c24-21-7-3-11-27(21)13-9-19(23(31)28-12-2-4-16(15-28)14-22(29)30)26-34(32,33)20-6-1-5-18-17(20)8-10-25-18/h1,3,5-8,10-11,16,19,25-26H,2,4,9,12-15,24H2,(H,29,30).
What are the key properties of 2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid?
2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid has a molecular weight of 487.58 g/mol, XLogP of 2.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70963678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).