5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide

C22H24F2N4O2 — CID 138105970

IUPAC5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide
SMILESCC(C)Oc1cc(N2CCNCC2)ccc1-c1c(C(N)=O)[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C22H24F2N4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29)
InChIKeyVLTSNEYKDGRFDU-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.41
Rot. Bonds5

About 5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide

5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide (PubChem CID 138105970) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide
PubChem CID138105970
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide
SMILESCC(C)Oc1cc(N2CCNCC2)ccc1-c1c(C(N)=O)[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C22H24F2N4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29)
InChIKeyVLTSNEYKDGRFDU-UHFFFAOYSA-N
XLogP3.41
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide?
The IUPAC name of 5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide (CID 138105970) is 5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide is CC(C)Oc1cc(N2CCNCC2)ccc1-c1c(C(N)=O)[nH]c2cc(F)c(F)cc12.
What is the InChIKey of 5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide?
The InChIKey is VLTSNEYKDGRFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29).
What are the key properties of 5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide?
5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-3-(4-piperazin-1-yl-2-propan-2-yloxyphenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 138105970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).