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

C28H30F2N6O4 — CID 70828061

IUPACN-[2-tert-butyl-1-[2-(hydroxymethyl)-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(CO)Cc1nn[nH]n1
InChIInChI=1S/C28H30F2N6O4/c1-26(2,3)23-12-17-11-19(5-6-20(17)36(23)14-16(15-37)10-24-32-34-35-33-24)31-25(38)27(8-9-27)18-4-7-21-22(13-18)40-28(29,30)39-21/h4-7,11-13,16,37H,8-10,14-15H2,1-3H3,(H,31,38)(H,32,33,34,35)
InChIKeyOYDLINPFJUKHGV-UHFFFAOYSA-N
MW552.58 g/mol
LogP4.29
Rot. Bonds8

About N-[2-tert-butyl-1-[2-(hydroxymethyl)-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-(hydroxymethyl)-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 70828061) has the molecular formula C28H30F2N6O4 and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[2-(hydroxymethyl)-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-(hydroxymethyl)-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID70828061
Molecular FormulaC28H30F2N6O4
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC NameN-[2-tert-butyl-1-[2-(hydroxymethyl)-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(CO)Cc1nn[nH]n1
InChIInChI=1S/C28H30F2N6O4/c1-26(2,3)23-12-17-11-19(5-6-20(17)36(23)14-16(15-37)10-24-32-34-35-33-24)31-25(38)27(8-9-27)18-4-7-21-22(13-18)40-28(29,30)39-21/h4-7,11-13,16,37H,8-10,14-15H2,1-3H3,(H,31,38)(H,32,33,34,35)
InChIKeyOYDLINPFJUKHGV-UHFFFAOYSA-N
XLogP4.29
TPSA127.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 54.29
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-(hydroxymethyl)-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-(hydroxymethyl)-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 70828061) is N-[2-tert-butyl-1-[2-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)Cc1nn[nH]n1.
What is the InChIKey of N-[2-tert-butyl-1-[2-(hydroxymethyl)-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is OYDLINPFJUKHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O4/c1-26(2,3)23-12-17-11-19(5-6-20(17)36(23)14-16(15-37)10-24-32-34-35-33-24)31-25(38)27(8-9-27)18-4-7-21-22(13-18)40-28(29,30)39-21/h4-7,11-13,16,37H,8-10,14-15H2,1-3H3,(H,31,38)(H,32,33,34,35).
What are the key properties of N-[2-tert-butyl-1-[2-(hydroxymethyl)-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-(hydroxymethyl)-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 552.58 g/mol, XLogP of 4.29, 8 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-(hydroxymethyl)-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 70828061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).