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

C26H28F2N2O5 — CID 24763059

IUPACN-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]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)CO
InChIInChI=1S/C26H28F2N2O5/c1-24(2,3)22-11-15-10-17(5-6-19(15)30(22)13-18(32)14-31)29-23(33)25(8-9-25)16-4-7-20-21(12-16)35-26(27,28)34-20/h4-7,10-12,18,31-32H,8-9,13-14H2,1-3H3,(H,29,33)/t18-/m1/s1
InChIKeyMTSMYTODALNQCZ-GOSISDBHSA-N
MW486.52 g/mol
LogP4.28
Rot. Bonds6

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

N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 24763059) has the molecular formula C26H28F2N2O5 and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID24763059
Molecular FormulaC26H28F2N2O5
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC NameN-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]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)CO
InChIInChI=1S/C26H28F2N2O5/c1-24(2,3)22-11-15-10-17(5-6-19(15)30(22)13-18(32)14-31)29-23(33)25(8-9-25)16-4-7-20-21(12-16)35-26(27,28)34-20/h4-7,10-12,18,31-32H,8-9,13-14H2,1-3H3,(H,29,33)/t18-/m1/s1
InChIKeyMTSMYTODALNQCZ-GOSISDBHSA-N
XLogP4.28
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]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)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 24763059) is N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]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)-2,3-dihydroxypropyl]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)-2,3-dihydroxypropyl]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)CO.
What is the InChIKey of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is MTSMYTODALNQCZ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28F2N2O5/c1-24(2,3)22-11-15-10-17(5-6-19(15)30(22)13-18(32)14-31)29-23(33)25(8-9-25)16-4-7-20-21(12-16)35-26(27,28)34-20/h4-7,10-12,18,31-32H,8-9,13-14H2,1-3H3,(H,29,33)/t18-/m1/s1.
What are the key properties of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24763059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).