propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate

C22H24ClN3O4 — CID 147335776

IUPACpropan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate
SMILESCC(C)OC(=O)Cc1cnc2c(c1)CC(c1cc(NC(=O)OC(C)C)ccc1Cl)=N2
InChIInChI=1S/C22H24ClN3O4/c1-12(2)29-20(27)8-14-7-15-9-19(26-21(15)24-11-14)17-10-16(5-6-18(17)23)25-22(28)30-13(3)4/h5-7,10-13H,8-9H2,1-4H3,(H,25,28)
InChIKeyDCNKGLFLDANBNS-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.86
Rot. Bonds6

About propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate

propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate (PubChem CID 147335776) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate
PubChem CID147335776
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Namepropan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate
SMILESCC(C)OC(=O)Cc1cnc2c(c1)CC(c1cc(NC(=O)OC(C)C)ccc1Cl)=N2
InChIInChI=1S/C22H24ClN3O4/c1-12(2)29-20(27)8-14-7-15-9-19(26-21(15)24-11-14)17-10-16(5-6-18(17)23)25-22(28)30-13(3)4/h5-7,10-13H,8-9H2,1-4H3,(H,25,28)
InChIKeyDCNKGLFLDANBNS-UHFFFAOYSA-N
XLogP4.86
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate
CID 162107812
N-[4-chloro-3-(5-propyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]furan-2-carboxamide
CID 159699872
N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
CID 158801294
2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide
CID 147408240
methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate
CID 159661455
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 162219096
N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
CID 159662439
3-chloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide
CID 162037501
2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide
CID 161444002
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 158075679
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-1H-imidazole-5-carboxamide
CID 159861957
N-[4-chloro-3-[5-[4-(2-oxobutyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
CID 161286721

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate (CID 147335776) is propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate is CC(C)OC(=O)Cc1cnc2c(c1)CC(c1cc(NC(=O)OC(C)C)ccc1Cl)=N2.
What is the InChIKey of propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate?
The InChIKey is DCNKGLFLDANBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-12(2)29-20(27)8-14-7-15-9-19(26-21(15)24-11-14)17-10-16(5-6-18(17)23)25-22(28)30-13(3)4/h5-7,10-13H,8-9H2,1-4H3,(H,25,28).
What are the key properties of propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate?
propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate has a molecular weight of 429.90 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate is sourced from PubChem (CID 147335776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).