N-[2-tert-butyl-1-[2-(hydroxymethyl)-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C29H31F2N5O4 — CID 59636939

About N-[2-tert-butyl-1-[2-(hydroxymethyl)-3-(3H-1,2,4-triazol-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-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59636939) has the molecular formula C29H31F2N5O4 and a molecular weight of 551.59 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[2-(hydroxymethyl)-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-[2-(hydroxymethyl)-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 59636939
• Molecular Formula: C29H31F2N5O4
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.23
• IUPAC Name: N-[2-tert-butyl-1-[2-(hydroxymethyl)-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(CO)CC1=NCN=N1
• InChI: InChI=1S/C29H31F2N5O4/c1-27(2,3)24-12-18-11-20(5-6-21(18)36(24)14-17(15-37)10-25-32-16-33-35-25)34-26(38)28(8-9-28)19-4-7-22-23(13-19)40-29(30,31)39-22/h4-7,11-13,17,37H,8-10,14-16H2,1-3H3,(H,34,38)
• InChIKey: IBERLVODDLGVSO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[2-(hydroxymethyl)-3-(3H-1,2,4-triazol-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-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59636939) is N-[2-tert-butyl-1-[2-(hydroxymethyl)-3-(3H-1,2,4-triazol-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-(3H-1,2,4-triazol-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-(3H-1,2,4-triazol-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)CC1=NCN=N1.

What is the InChIKey of N-[2-tert-butyl-1-[2-(hydroxymethyl)-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is IBERLVODDLGVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O4/c1-27(2,3)24-12-18-11-20(5-6-21(18)36(24)14-17(15-37)10-25-32-16-33-35-25)34-26(38)28(8-9-28)19-4-7-22-23(13-19)40-29(30,31)39-22/h4-7,11-13,17,37H,8-10,14-16H2,1-3H3,(H,34,38).

What are the key properties of N-[2-tert-butyl-1-[2-(hydroxymethyl)-3-(3H-1,2,4-triazol-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-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 551.59 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 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-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59636939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).