tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C26H33N3O5S — CID 67228593

IUPACtert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2[nH]c(C(CC3CCOCC3)c3ccc(S(C)(=O)=O)cc3)cc2c1
InChIInChI=1S/C26H33N3O5S/c1-26(2,3)34-25(30)28-20-14-19-15-23(29-24(19)27-16-20)22(13-17-9-11-33-12-10-17)18-5-7-21(8-6-18)35(4,31)32/h5-8,14-17,22H,9-13H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyHHVRDECCLSDLQM-UHFFFAOYSA-N
MW499.63 g/mol
LogP5.26
Rot. Bonds6

About tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 67228593) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID67228593
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Nametert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2[nH]c(C(CC3CCOCC3)c3ccc(S(C)(=O)=O)cc3)cc2c1
InChIInChI=1S/C26H33N3O5S/c1-26(2,3)34-25(30)28-20-14-19-15-23(29-24(19)27-16-20)22(13-17-9-11-33-12-10-17)18-5-7-21(8-6-18)35(4,31)32/h5-8,14-17,22H,9-13H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyHHVRDECCLSDLQM-UHFFFAOYSA-N
XLogP5.26
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 67229027
1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one
CID 58305242
2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine
CID 59331433
tert-butyl N-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate
CID 123540990
6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
CID 59331614
5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 59331360
2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 53251410
tert-butyl-[1-[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-3-methyl-1H-pyrrol-2-yl]-3-pyridinyl]ethoxy]-dimethylsilane
CID 59331595
5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid
CID 59331501
2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol
CID 70916780
N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 21094196
2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one
CID 151469768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 67228593) is tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc2[nH]c(C(CC3CCOCC3)c3ccc(S(C)(=O)=O)cc3)cc2c1.
What is the InChIKey of tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is HHVRDECCLSDLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-26(2,3)34-25(30)28-20-14-19-15-23(29-24(19)27-16-20)22(13-17-9-11-33-12-10-17)18-5-7-21(8-6-18)35(4,31)32/h5-8,14-17,22H,9-13H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 499.63 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 67228593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).