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

C26H38ClN5O4S — CID 178176307

IUPAC6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESCNCCCN1CCC(CS(=O)(=O)N2C3CC[C@H]2CC(NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1
InChIInChI=1S/C26H38ClN5O4S/c1-28-7-2-8-31-9-5-17(6-10-31)16-37(35,36)32-20-3-4-21(32)14-19(13-20)29-26(34)22-11-18-12-25(33)30-24(18)15-23(22)27/h11,15,17,19-21,28H,2-10,12-14,16H2,1H3,(H,29,34)(H,30,33)/t19?,20-,21?/m0/s1
InChIKeyHMSMLRGDIGXSLZ-KBWCOIMZSA-N
MW552.14 g/mol
LogP2.21
Rot. Bonds9

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

6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 178176307) has the molecular formula C26H38ClN5O4S and a molecular weight of 552.14 g/mol. Its IUPAC name is 6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
PubChem CID178176307
Molecular FormulaC26H38ClN5O4S
Molecular Weight552.14 g/mol
Exact Mass551.23
IUPAC Name6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESCNCCCN1CCC(CS(=O)(=O)N2C3CC[C@H]2CC(NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1
InChIInChI=1S/C26H38ClN5O4S/c1-28-7-2-8-31-9-5-17(6-10-31)16-37(35,36)32-20-3-4-21(32)14-19(13-20)29-26(34)22-11-18-12-25(33)30-24(18)15-23(22)27/h11,15,17,19-21,28H,2-10,12-14,16H2,1H3,(H,29,34)(H,30,33)/t19?,20-,21?/m0/s1
InChIKeyHMSMLRGDIGXSLZ-KBWCOIMZSA-N
XLogP2.21
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.14
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-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-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The IUPAC name of 6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide (CID 178176307) is 6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide is CNCCCN1CCC(CS(=O)(=O)N2C3CC[C@H]2CC(NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1.
What is the InChIKey of 6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The InChIKey is HMSMLRGDIGXSLZ-KBWCOIMZSA-N. The full InChI is InChI=1S/C26H38ClN5O4S/c1-28-7-2-8-31-9-5-17(6-10-31)16-37(35,36)32-20-3-4-21(32)14-19(13-20)29-26(34)22-11-18-12-25(33)30-24(18)15-23(22)27/h11,15,17,19-21,28H,2-10,12-14,16H2,1H3,(H,29,34)(H,30,33)/t19?,20-,21?/m0/s1.
What are the key properties of 6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide has a molecular weight of 552.14 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 178176307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).