1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide

C26H27FN6O3 — CID 24762824

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCc1nn[nH]n1
InChIInChI=1S/C26H27FN6O3/c1-25(2,3)22-11-15-10-18(17(27)13-19(15)33(22)9-6-23-29-31-32-30-23)28-24(34)26(7-8-26)16-4-5-20-21(12-16)36-14-35-20/h4-5,10-13H,6-9,14H2,1-3H3,(H,28,34)(H,29,30,31,32)
InChIKeyGYYHGZMMVOKFHR-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.23
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 24762824) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide
PubChem CID24762824
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCc1nn[nH]n1
InChIInChI=1S/C26H27FN6O3/c1-25(2,3)22-11-15-10-18(17(27)13-19(15)33(22)9-6-23-29-31-32-30-23)28-24(34)26(7-8-26)16-4-5-20-21(12-16)36-14-35-20/h4-5,10-13H,6-9,14H2,1-3H3,(H,28,34)(H,29,30,31,32)
InChIKeyGYYHGZMMVOKFHR-UHFFFAOYSA-N
XLogP4.23
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide (CID 24762824) is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCc1nn[nH]n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is GYYHGZMMVOKFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-25(2,3)22-11-15-10-18(17(27)13-19(15)33(22)9-6-23-29-31-32-30-23)28-24(34)26(7-8-26)16-4-5-20-21(12-16)36-14-35-20/h4-5,10-13H,6-9,14H2,1-3H3,(H,28,34)(H,29,30,31,32).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 24762824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).