1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride

C19H30ClN3O4S — CID 119992799

IUPAC1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCC(OCCCN)CC3)cc2CC1C.Cl
InChIInChI=1S/C19H29N3O4S.ClH/c1-14-12-16-13-18(4-5-19(16)22(14)15(2)23)27(24,25)21-9-6-17(7-10-21)26-11-3-8-20;/h4-5,13-14,17H,3,6-12,20H2,1-2H3;1H
InChIKeyBDFXESRQTNEAPC-UHFFFAOYSA-N
MW431.99 g/mol
LogP1.92
Rot. Bonds6

About 1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride

1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride (PubChem CID 119992799) has the molecular formula C19H30ClN3O4S and a molecular weight of 431.99 g/mol. Its IUPAC name is 1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
PubChem CID119992799
Molecular FormulaC19H30ClN3O4S
Molecular Weight431.99 g/mol
Exact Mass431.16
IUPAC Name1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCC(OCCCN)CC3)cc2CC1C.Cl
InChIInChI=1S/C19H29N3O4S.ClH/c1-14-12-16-13-18(4-5-19(16)22(14)15(2)23)27(24,25)21-9-6-17(7-10-21)26-11-3-8-20;/h4-5,13-14,17H,3,6-12,20H2,1-2H3;1H
InChIKeyBDFXESRQTNEAPC-UHFFFAOYSA-N
XLogP1.92
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 119992800
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carboxamide
CID 55508695
1-[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 119962803
1-[5-(3-aminopiperidin-1-yl)sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119959828
1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 22585605
ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 20910598
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 20909700
1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 92689394
1-[(2R)-5-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 100893712
3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992881
1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one
CID 119992916
4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide;hydrochloride
CID 119992821

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride (CID 119992799) is 1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride is CC(=O)N1c2ccc(S(=O)(=O)N3CCC(OCCCN)CC3)cc2CC1C.Cl.
What is the InChIKey of 1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride?
The InChIKey is BDFXESRQTNEAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S.ClH/c1-14-12-16-13-18(4-5-19(16)22(14)15(2)23)27(24,25)21-9-6-17(7-10-21)26-11-3-8-20;/h4-5,13-14,17H,3,6-12,20H2,1-2H3;1H.
What are the key properties of 1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride?
1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride has a molecular weight of 431.99 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119992799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).