ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C16H21N3O3 — CID 138595473

IUPACethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(O)C1
InChIInChI=1S/C16H21N3O3/c1-2-22-16(21)13-9-18-15-12(6-7-17-15)14(13)19-10-4-3-5-11(20)8-10/h6-7,9-11,20H,2-5,8H2,1H3,(H2,17,18,19)
InChIKeyCYEVFBPEURTNQW-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.45
Rot. Bonds4

About ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595473) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595473
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nameethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(O)C1
InChIInChI=1S/C16H21N3O3/c1-2-22-16(21)13-9-18-15-12(6-7-17-15)14(13)19-10-4-3-5-11(20)8-10/h6-7,9-11,20H,2-5,8H2,1H3,(H2,17,18,19)
InChIKeyCYEVFBPEURTNQW-UHFFFAOYSA-N
XLogP2.45
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 21110084
Lepzacitinib
CID 138624627
Jak3-IN-6
CID 89629876
Ethyl 1H-pyrrolo(2,3-b)pyridine-4-carboxylate
CID 56773892
ethyl 4-cyclohexylamino-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10448469
4-({1-[5-(hydroxymethyl)pyridine-2-yl]piperidine-4-yl}amino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 24958855
methyl 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68027131
(R)-6-((1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)(methyl)amino)nicotinic acid
CID 68029369
ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599506
ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599598
ethyl-4-(3-{[2-(hydroxymethyl)acryloyl]amino}phenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630005

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595473) is ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(O)C1.
What is the InChIKey of ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is CYEVFBPEURTNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-22-16(21)13-9-18-15-12(6-7-17-15)14(13)19-10-4-3-5-11(20)8-10/h6-7,9-11,20H,2-5,8H2,1H3,(H2,17,18,19).
What are the key properties of ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).