5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C30H34N4O4S — CID 122545389

IUPAC5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4c(OC)ncnc4C4CC4)ccc32)cc1
InChIInChI=1S/C30H34N4O4S/c1-3-39(36,37)23-11-6-20(7-12-23)17-31-29(35)34-18-30(14-4-5-15-30)24-16-22(10-13-25(24)34)26-27(21-8-9-21)32-19-33-28(26)38-2/h6-7,10-13,16,19,21H,3-5,8-9,14-15,17-18H2,1-2H3,(H,31,35)
InChIKeyJPARNCDREXEZLG-UHFFFAOYSA-N
MW546.69 g/mol
LogP5.36
Rot. Bonds7

About 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 122545389) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID122545389
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4c(OC)ncnc4C4CC4)ccc32)cc1
InChIInChI=1S/C30H34N4O4S/c1-3-39(36,37)23-11-6-20(7-12-23)17-31-29(35)34-18-30(14-4-5-15-30)24-16-22(10-13-25(24)34)26-27(21-8-9-21)32-19-33-28(26)38-2/h6-7,10-13,16,19,21H,3-5,8-9,14-15,17-18H2,1-2H3,(H,31,35)
InChIKeyJPARNCDREXEZLG-UHFFFAOYSA-N
XLogP5.36
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 122545389) is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4c(OC)ncnc4C4CC4)ccc32)cc1.
What is the InChIKey of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is JPARNCDREXEZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-3-39(36,37)23-11-6-20(7-12-23)17-31-29(35)34-18-30(14-4-5-15-30)24-16-22(10-13-25(24)34)26-27(21-8-9-21)32-19-33-28(26)38-2/h6-7,10-13,16,19,21H,3-5,8-9,14-15,17-18H2,1-2H3,(H,31,35).
What are the key properties of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 122545389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).