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

C27H28F2N6O4 — CID 59129438

IUPACN-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)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)ccc2n1CC(O)Cc1nn[nH]n1
InChIInChI=1S/C27H28F2N6O4/c1-25(2,3)22-11-15-10-17(5-6-19(15)35(22)14-18(36)13-23-31-33-34-32-23)30-24(37)26(8-9-26)16-4-7-20-21(12-16)39-27(28,29)38-20/h4-7,10-12,18,36H,8-9,13-14H2,1-3H3,(H,30,37)(H,31,32,33,34)
InChIKeyYIMSTYYFGQGUQF-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.05
Rot. Bonds7

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

N-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59129438) has the molecular formula C27H28F2N6O4 and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59129438
Molecular FormulaC27H28F2N6O4
Molecular Weight538.56 g/mol
Exact Mass538.21
IUPAC NameN-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)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)ccc2n1CC(O)Cc1nn[nH]n1
InChIInChI=1S/C27H28F2N6O4/c1-25(2,3)22-11-15-10-17(5-6-19(15)35(22)14-18(36)13-23-31-33-34-32-23)30-24(37)26(8-9-26)16-4-7-20-21(12-16)39-27(28,29)38-20/h4-7,10-12,18,36H,8-9,13-14H2,1-3H3,(H,30,37)(H,31,32,33,34)
InChIKeyYIMSTYYFGQGUQF-UHFFFAOYSA-N
XLogP4.05
TPSA127.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)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-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59129438) is N-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)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-[2-hydroxy-3-(2H-tetrazol-5-yl)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-[2-hydroxy-3-(2H-tetrazol-5-yl)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)ccc2n1CC(O)Cc1nn[nH]n1.
What is the InChIKey of N-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is YIMSTYYFGQGUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O4/c1-25(2,3)22-11-15-10-17(5-6-19(15)35(22)14-18(36)13-23-31-33-34-32-23)30-24(37)26(8-9-26)16-4-7-20-21(12-16)39-27(28,29)38-20/h4-7,10-12,18,36H,8-9,13-14H2,1-3H3,(H,30,37)(H,31,32,33,34).
What are the key properties of N-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59129438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).