2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride

C19H28ClN3O4S — CID 87711124

IUPAC2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride
SMILESCCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)c1ccc2cc[nH]c2c1.Cl
InChIInChI=1S/C19H27N3O4S.ClH/c1-3-5-15(6-4-2)27(25,26)12-19(21,18(20)24)17(23)14-8-7-13-9-10-22-16(13)11-14;/h7-11,15,22H,3-6,12,21H2,1-2H3,(H2,20,24);1H
InChIKeyYSMQPNQKNCGEDX-UHFFFAOYSA-N
MW429.97 g/mol
LogP2.34
Rot. Bonds10

About 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride

2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride (PubChem CID 87711124) has the molecular formula C19H28ClN3O4S and a molecular weight of 429.97 g/mol. Its IUPAC name is 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride
PubChem CID87711124
Molecular FormulaC19H28ClN3O4S
Molecular Weight429.97 g/mol
Exact Mass429.15
IUPAC Name2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride
SMILESCCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)c1ccc2cc[nH]c2c1.Cl
InChIInChI=1S/C19H27N3O4S.ClH/c1-3-5-15(6-4-2)27(25,26)12-19(21,18(20)24)17(23)14-8-7-13-9-10-22-16(13)11-14;/h7-11,15,22H,3-6,12,21H2,1-2H3,(H2,20,24);1H
InChIKeyYSMQPNQKNCGEDX-UHFFFAOYSA-N
XLogP2.34
TPSA136.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride?
The IUPAC name of 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride (CID 87711124) is 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride.
What is the SMILES notation for 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride?
The canonical SMILES for 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride is CCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)c1ccc2cc[nH]c2c1.Cl.
What is the InChIKey of 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride?
The InChIKey is YSMQPNQKNCGEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S.ClH/c1-3-5-15(6-4-2)27(25,26)12-19(21,18(20)24)17(23)14-8-7-13-9-10-22-16(13)11-14;/h7-11,15,22H,3-6,12,21H2,1-2H3,(H2,20,24);1H.
What are the key properties of 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride?
2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride has a molecular weight of 429.97 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride is sourced from PubChem (CID 87711124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).