N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C27H31F2N3O6S — CID 59129509

IUPACN-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CNS(C)(=O)=O
InChIInChI=1S/C27H31F2N3O6S/c1-25(2,3)23-12-16-11-18(6-7-20(16)32(23)15-19(33)14-30-39(4,35)36)31-24(34)26(9-10-26)17-5-8-21-22(13-17)38-27(28,29)37-21/h5-8,11-13,19,30,33H,9-10,14-15H2,1-4H3,(H,31,34)/t19-/m0/s1
InChIKeyFPCDRPIFTBFOKN-IBGZPJMESA-N
MW563.62 g/mol
LogP3.84
Rot. Bonds8

About N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59129509) has the molecular formula C27H31F2N3O6S and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59129509
Molecular FormulaC27H31F2N3O6S
Molecular Weight563.62 g/mol
Exact Mass563.19
IUPAC NameN-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CNS(C)(=O)=O
InChIInChI=1S/C27H31F2N3O6S/c1-25(2,3)23-12-16-11-18(6-7-20(16)32(23)15-19(33)14-30-39(4,35)36)31-24(34)26(9-10-26)17-5-8-21-22(13-17)38-27(28,29)37-21/h5-8,11-13,19,30,33H,9-10,14-15H2,1-4H3,(H,31,34)/t19-/m0/s1
InChIKeyFPCDRPIFTBFOKN-IBGZPJMESA-N
XLogP3.84
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59129509) is N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CNS(C)(=O)=O.
What is the InChIKey of N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is FPCDRPIFTBFOKN-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31F2N3O6S/c1-25(2,3)23-12-16-11-18(6-7-20(16)32(23)15-19(33)14-30-39(4,35)36)31-24(34)26(9-10-26)17-5-8-21-22(13-17)38-27(28,29)37-21/h5-8,11-13,19,30,33H,9-10,14-15H2,1-4H3,(H,31,34)/t19-/m0/s1.
What are the key properties of N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59129509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).