tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine

C19H18Cl2N4O2 — CID 158507936

IUPACtert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)OC(=O)n1ccc2c(Cl)ccnc21.Clc1ccnc2[nH]ccc12
InChIInChI=1S/C12H13ClN2O2.C7H5ClN2/c1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;8-6-2-4-10-7-5(6)1-3-9-7/h4-7H,1-3H3;1-4H,(H,9,10)
InChIKeyHKRMQCIBTYUMNP-UHFFFAOYSA-N
MW405.29 g/mol
LogP5.69
Rot. Bonds

About tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine

tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158507936) has the molecular formula C19H18Cl2N4O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Nametert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine
PubChem CID158507936
Molecular FormulaC19H18Cl2N4O2
Molecular Weight405.29 g/mol
Exact Mass404.08
IUPAC Nametert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)OC(=O)n1ccc2c(Cl)ccnc21.Clc1ccnc2[nH]ccc12
InChIInChI=1S/C12H13ClN2O2.C7H5ClN2/c1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;8-6-2-4-10-7-5(6)1-3-9-7/h4-7H,1-3H3;1-4H,(H,9,10)
InChIKeyHKRMQCIBTYUMNP-UHFFFAOYSA-N
XLogP5.69
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.29
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-yl]-2,2-dimethylpropane-1,3-diamine
CID 49830295
N-benzyl-6-chloro-N-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 49830313
6-chloro-N,N-bis(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 49830323
1-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2-methylpropan-2-ol
CID 49830324
N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]butanamide
CID 49830327
N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-yl]pentanamide
CID 49830337
methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 86293961
N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide
CID 86302241
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89479429
(4S)-4-propan-2-yl-3-[2-[1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489827
tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
CID 90412827
US11524968, Example 656
CID 138561771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine (CID 158507936) is tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)n1ccc2c(Cl)ccnc21.Clc1ccnc2[nH]ccc12.
What is the InChIKey of tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HKRMQCIBTYUMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2.C7H5ClN2/c1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;8-6-2-4-10-7-5(6)1-3-9-7/h4-7H,1-3H3;1-4H,(H,9,10).
What are the key properties of tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine?
tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 405.29 g/mol, XLogP of 5.69, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158507936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).