tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate

C25H33N5O4S — CID 68634334

IUPACtert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc3c(-c4ccc(S(=O)NCCO)cc4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H33N5O4S/c1-25(2,3)34-24(32)30-13-11-29(12-14-30)17-19-16-22-21(8-9-26-23(22)28-19)18-4-6-20(7-5-18)35(33)27-10-15-31/h4-9,16,27,31H,10-15,17H2,1-3H3,(H,26,28)
InChIKeyJWPJNIGNHYWKDM-UHFFFAOYSA-N
MW499.64 g/mol
LogP2.89
Rot. Bonds7

About tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 68634334) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate
PubChem CID68634334
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC Nametert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc3c(-c4ccc(S(=O)NCCO)cc4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H33N5O4S/c1-25(2,3)34-24(32)30-13-11-29(12-14-30)17-19-16-22-21(8-9-26-23(22)28-19)18-4-6-20(7-5-18)35(33)27-10-15-31/h4-9,16,27,31H,10-15,17H2,1-3H3,(H,26,28)
InChIKeyJWPJNIGNHYWKDM-UHFFFAOYSA-N
XLogP2.89
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde
CID 143647076
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CID 156792740
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 177057695
tert-butyl 4-hydroxy-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate
CID 170437281
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901
tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328215
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate (CID 68634334) is tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc3c(-c4ccc(S(=O)NCCO)cc4)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is JWPJNIGNHYWKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-25(2,3)34-24(32)30-13-11-29(12-14-30)17-19-16-22-21(8-9-26-23(22)28-19)18-4-6-20(7-5-18)35(33)27-10-15-31/h4-9,16,27,31H,10-15,17H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 499.64 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 68634334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).