tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C25H31N5O4S — CID 58074082

IUPACtert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc3c(N4CCc5cc(S(C)(=O)=O)ccc54)ncnc32)CC1
InChIInChI=1S/C25H31N5O4S/c1-25(2,3)34-24(31)28-11-8-18(9-12-28)29-14-10-20-22(29)26-16-27-23(20)30-13-7-17-15-19(35(4,32)33)5-6-21(17)30/h5-6,10,14-16,18H,7-9,11-13H2,1-4H3
InChIKeyADHSJODREJUIPZ-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 58074082) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID58074082
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Nametert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc3c(N4CCc5cc(S(C)(=O)=O)ccc54)ncnc32)CC1
InChIInChI=1S/C25H31N5O4S/c1-25(2,3)34-24(31)28-11-8-18(9-12-28)29-14-10-20-22(29)26-16-27-23(20)30-13-7-17-15-19(35(4,32)33)5-6-21(17)30/h5-6,10,14-16,18H,7-9,11-13H2,1-4H3
InChIKeyADHSJODREJUIPZ-UHFFFAOYSA-N
XLogP4.10
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 58074082) is tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ccc3c(N4CCc5cc(S(C)(=O)=O)ccc54)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is ADHSJODREJUIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-25(2,3)34-24(31)28-11-8-18(9-12-28)29-14-10-20-22(29)26-16-27-23(20)30-13-7-17-15-19(35(4,32)33)5-6-21(17)30/h5-6,10,14-16,18H,7-9,11-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58074082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).