N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide

C17H23ClN4O4S — CID 127047452

IUPACN-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESNCCCS(=O)(=O)N1CCC(NC(=O)c2cc3c(cc2Cl)NC(=O)C3)CC1
InChIInChI=1S/C17H23ClN4O4S/c18-14-10-15-11(9-16(23)21-15)8-13(14)17(24)20-12-2-5-22(6-3-12)27(25,26)7-1-4-19/h8,10,12H,1-7,9,19H2,(H,20,24)(H,21,23)
InChIKeyMXKDPKQRXRPJHI-UHFFFAOYSA-N
MW414.92 g/mol
LogP0.71
Rot. Bonds6

About N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide

N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 127047452) has the molecular formula C17H23ClN4O4S and a molecular weight of 414.92 g/mol. Its IUPAC name is N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide
PubChem CID127047452
Molecular FormulaC17H23ClN4O4S
Molecular Weight414.92 g/mol
Exact Mass414.11
IUPAC NameN-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESNCCCS(=O)(=O)N1CCC(NC(=O)c2cc3c(cc2Cl)NC(=O)C3)CC1
InChIInChI=1S/C17H23ClN4O4S/c18-14-10-15-11(9-16(23)21-15)8-13(14)17(24)20-12-2-5-22(6-3-12)27(25,26)7-1-4-19/h8,10,12H,1-7,9,19H2,(H,20,24)(H,21,23)
InChIKeyMXKDPKQRXRPJHI-UHFFFAOYSA-N
XLogP0.71
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide (CID 127047452) is N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide is NCCCS(=O)(=O)N1CCC(NC(=O)c2cc3c(cc2Cl)NC(=O)C3)CC1.
What is the InChIKey of N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide?
The InChIKey is MXKDPKQRXRPJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O4S/c18-14-10-15-11(9-16(23)21-15)8-13(14)17(24)20-12-2-5-22(6-3-12)27(25,26)7-1-4-19/h8,10,12H,1-7,9,19H2,(H,20,24)(H,21,23).
What are the key properties of N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide?
N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide has a molecular weight of 414.92 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminopropylsulfonyl)piperidin-4-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 127047452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).