6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide

C23H32ClN5O4S — CID 127046941

IUPAC6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESCN(C)C1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1
InChIInChI=1S/C23H32ClN5O4S/c1-27(2)16-5-7-28(8-6-16)34(32,33)29-17-3-4-18(29)12-15(11-17)25-23(31)19-9-14-10-22(30)26-21(14)13-20(19)24/h9,13,15-18H,3-8,10-12H2,1-2H3,(H,25,31)(H,26,30)/t15?,17-,18+
InChIKeyRBXGJSXTTZNUCX-ZNXRZULTSA-N
MW510.06 g/mol
LogP1.83
Rot. Bonds5

About 6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide

6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 127046941) has the molecular formula C23H32ClN5O4S and a molecular weight of 510.06 g/mol. Its IUPAC name is 6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
PubChem CID127046941
Molecular FormulaC23H32ClN5O4S
Molecular Weight510.06 g/mol
Exact Mass509.19
IUPAC Name6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESCN(C)C1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1
InChIInChI=1S/C23H32ClN5O4S/c1-27(2)16-5-7-28(8-6-16)34(32,33)29-17-3-4-18(29)12-15(11-17)25-23(31)19-9-14-10-22(30)26-21(14)13-20(19)24/h9,13,15-18H,3-8,10-12H2,1-2H3,(H,25,31)(H,26,30)/t15?,17-,18+
InChIKeyRBXGJSXTTZNUCX-ZNXRZULTSA-N
XLogP1.83
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The IUPAC name of 6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide (CID 127046941) is 6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide is CN(C)C1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1.
What is the InChIKey of 6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The InChIKey is RBXGJSXTTZNUCX-ZNXRZULTSA-N. The full InChI is InChI=1S/C23H32ClN5O4S/c1-27(2)16-5-7-28(8-6-16)34(32,33)29-17-3-4-18(29)12-15(11-17)25-23(31)19-9-14-10-22(30)26-21(14)13-20(19)24/h9,13,15-18H,3-8,10-12H2,1-2H3,(H,25,31)(H,26,30)/t15?,17-,18+.
What are the key properties of 6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide has a molecular weight of 510.06 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1S,5R)-8-[4-(dimethylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 127046941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).