1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide

C23H32N4O4S — CID 127047459

IUPAC1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide
SMILESCN1C(=O)Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCNCC3)ccc21
InChIInChI=1S/C23H32N4O4S/c1-26-21-5-2-16(10-17(21)11-22(26)28)23(29)25-18-12-19-3-4-20(13-18)27(19)32(30,31)14-15-6-8-24-9-7-15/h2,5,10,15,18-20,24H,3-4,6-9,11-14H2,1H3,(H,25,29)/t18?,19-,20+
InChIKeyBUKHCHZZWYLKLC-IHWFROFDSA-N
MW460.60 g/mol
LogP1.26
Rot. Bonds5

About 1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide

1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide (PubChem CID 127047459) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide
PubChem CID127047459
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide
SMILESCN1C(=O)Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCNCC3)ccc21
InChIInChI=1S/C23H32N4O4S/c1-26-21-5-2-16(10-17(21)11-22(26)28)23(29)25-18-12-19-3-4-20(13-18)27(19)32(30,31)14-15-6-8-24-9-7-15/h2,5,10,15,18-20,24H,3-4,6-9,11-14H2,1H3,(H,25,29)/t18?,19-,20+
InChIKeyBUKHCHZZWYLKLC-IHWFROFDSA-N
XLogP1.26
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide?
The IUPAC name of 1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide (CID 127047459) is 1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide.
What is the SMILES notation for 1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide?
The canonical SMILES for 1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide is CN1C(=O)Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCNCC3)ccc21.
What is the InChIKey of 1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide?
The InChIKey is BUKHCHZZWYLKLC-IHWFROFDSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-26-21-5-2-16(10-17(21)11-22(26)28)23(29)25-18-12-19-3-4-20(13-18)27(19)32(30,31)14-15-6-8-24-9-7-15/h2,5,10,15,18-20,24H,3-4,6-9,11-14H2,1H3,(H,25,29)/t18?,19-,20+.
What are the key properties of 1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide?
1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-N-[(1R,5S)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3H-indole-5-carboxamide is sourced from PubChem (CID 127047459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).