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

C23H25N3O4 — CID 67278387

IUPACbenzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)C1CCC(Nc2c(C(=O)OCc3ccccc3)cnc3[nH]ccc23)CC1
InChIInChI=1S/C23H25N3O4/c1-29-22(27)16-7-9-17(10-8-16)26-20-18-11-12-24-21(18)25-13-19(20)23(28)30-14-15-5-3-2-4-6-15/h2-6,11-13,16-17H,7-10,14H2,1H3,(H2,24,25,26)
InChIKeySIWZLWOYUCPVDN-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.06
Rot. Bonds6

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

benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67278387) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID67278387
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namebenzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)C1CCC(Nc2c(C(=O)OCc3ccccc3)cnc3[nH]ccc23)CC1
InChIInChI=1S/C23H25N3O4/c1-29-22(27)16-7-9-17(10-8-16)26-20-18-11-12-24-21(18)25-13-19(20)23(28)30-14-15-5-3-2-4-6-15/h2-6,11-13,16-17H,7-10,14H2,1H3,(H2,24,25,26)
InChIKeySIWZLWOYUCPVDN-UHFFFAOYSA-N
XLogP4.06
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67277934
ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624764
ethyl 4-[[(1S,3S)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67277237
2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 158558177
ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride
CID 163229869
4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278172
benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155634536
4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595466
2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 158477558
2-methoxyethyl 4-[(4-hydroxy-2-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595535
ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70792121
ethyl 4-[[(1R,3S)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,3S)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159835392

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67278387) is benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)C1CCC(Nc2c(C(=O)OCc3ccccc3)cnc3[nH]ccc23)CC1.
What is the InChIKey of benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is SIWZLWOYUCPVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-29-22(27)16-7-9-17(10-8-16)26-20-18-11-12-24-21(18)25-13-19(20)23(28)30-14-15-5-3-2-4-6-15/h2-6,11-13,16-17H,7-10,14H2,1H3,(H2,24,25,26).
What are the key properties of benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67278387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).