N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide

C27H31FN4O4S — CID 134563131

IUPACN-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide
SMILESCC(C)S(=O)(=O)CC1CC(=O)c2c([nH]c(-c3ccnc(NC(=O)C(C)(C)F)c3)c2Nc2ccccc2)C1
InChIInChI=1S/C27H31FN4O4S/c1-16(2)37(35,36)15-17-12-20-23(21(33)13-17)25(30-19-8-6-5-7-9-19)24(31-20)18-10-11-29-22(14-18)32-26(34)27(3,4)28/h5-11,14,16-17,30-31H,12-13,15H2,1-4H3,(H,29,32,34)
InChIKeyHQWRDEHQKXGDMV-UHFFFAOYSA-N
MW526.63 g/mol
LogP5.08
Rot. Bonds8

About N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide

N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide (PubChem CID 134563131) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide
PubChem CID134563131
Molecular FormulaC27H31FN4O4S
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC NameN-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide
SMILESCC(C)S(=O)(=O)CC1CC(=O)c2c([nH]c(-c3ccnc(NC(=O)C(C)(C)F)c3)c2Nc2ccccc2)C1
InChIInChI=1S/C27H31FN4O4S/c1-16(2)37(35,36)15-17-12-20-23(21(33)13-17)25(30-19-8-6-5-7-9-19)24(31-20)18-10-11-29-22(14-18)32-26(34)27(3,4)28/h5-11,14,16-17,30-31H,12-13,15H2,1-4H3,(H,29,32,34)
InChIKeyHQWRDEHQKXGDMV-UHFFFAOYSA-N
XLogP5.08
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide?
The IUPAC name of N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide (CID 134563131) is N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide.
What is the SMILES notation for N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide?
The canonical SMILES for N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide is CC(C)S(=O)(=O)CC1CC(=O)c2c([nH]c(-c3ccnc(NC(=O)C(C)(C)F)c3)c2Nc2ccccc2)C1.
What is the InChIKey of N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide?
The InChIKey is HQWRDEHQKXGDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-16(2)37(35,36)15-17-12-20-23(21(33)13-17)25(30-19-8-6-5-7-9-19)24(31-20)18-10-11-29-22(14-18)32-26(34)27(3,4)28/h5-11,14,16-17,30-31H,12-13,15H2,1-4H3,(H,29,32,34).
What are the key properties of N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide?
N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide has a molecular weight of 526.63 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-2-fluoro-2-methylpropanamide is sourced from PubChem (CID 134563131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).