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

C29H33F2N3O6S — CID 59129534

IUPACN-[2-tert-butyl-1-[(2R)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]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(=O)(=O)C1CC1
InChIInChI=1S/C29H33F2N3O6S/c1-27(2,3)25-13-17-12-19(5-8-22(17)34(25)16-20(35)15-32-41(37,38)21-6-7-21)33-26(36)28(10-11-28)18-4-9-23-24(14-18)40-29(30,31)39-23/h4-5,8-9,12-14,20-21,32,35H,6-7,10-11,15-16H2,1-3H3,(H,33,36)/t20-/m0/s1
InChIKeyPNFHJHGLSSDPNH-FQEVSTJZSA-N
MW589.66 g/mol
LogP4.37
Rot. Bonds9

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

N-[2-tert-butyl-1-[(2R)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59129534) has the molecular formula C29H33F2N3O6S and a molecular weight of 589.66 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-[(2R)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59129534
Molecular FormulaC29H33F2N3O6S
Molecular Weight589.66 g/mol
Exact Mass589.21
IUPAC NameN-[2-tert-butyl-1-[(2R)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]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(=O)(=O)C1CC1
InChIInChI=1S/C29H33F2N3O6S/c1-27(2,3)25-13-17-12-19(5-8-22(17)34(25)16-20(35)15-32-41(37,38)21-6-7-21)33-26(36)28(10-11-28)18-4-9-23-24(14-18)40-29(30,31)39-23/h4-5,8-9,12-14,20-21,32,35H,6-7,10-11,15-16H2,1-3H3,(H,33,36)/t20-/m0/s1
InChIKeyPNFHJHGLSSDPNH-FQEVSTJZSA-N
XLogP4.37
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.66
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-tert-butyl-1-[(2R)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

CID 46199646
CID 46199646
CID 46199801
CID 46199801
CID 46199644
CID 46199644
CID 46199645
CID 46199645
CID 46199647
CID 46199647
CID 46199804
CID 46199804
CID 46199870
CID 46199870
CID 59129480
CID 59129480
CID 89681959
CID 89681959
CID 46199494
CID 46199494
CID 46199648
CID 46199648
CID 66662745
CID 66662745

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(2R)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]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)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59129534) is N-[2-tert-butyl-1-[(2R)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]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)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]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)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]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(=O)(=O)C1CC1.
What is the InChIKey of N-[2-tert-butyl-1-[(2R)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is PNFHJHGLSSDPNH-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H33F2N3O6S/c1-27(2,3)25-13-17-12-19(5-8-22(17)34(25)16-20(35)15-32-41(37,38)21-6-7-21)33-26(36)28(10-11-28)18-4-9-23-24(14-18)40-29(30,31)39-23/h4-5,8-9,12-14,20-21,32,35H,6-7,10-11,15-16H2,1-3H3,(H,33,36)/t20-/m0/s1.
What are the key properties of N-[2-tert-butyl-1-[(2R)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[2-tert-butyl-1-[(2R)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 589.66 g/mol, XLogP of 4.37, 9 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)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59129534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).