ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate

C22H25N5O4 — CID 155662451

IUPACethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1n[nH]c2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C22H25N5O4/c1-2-31-21(29)8-7-20(28)23-12-19-15-13-27(10-9-17(15)25-26-19)22(30)18-11-14-5-3-4-6-16(14)24-18/h3-6,11,24H,2,7-10,12-13H2,1H3,(H,23,28)(H,25,26)
InChIKeyQKLOGTBXTLRXEX-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.05
Rot. Bonds7

About ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate

ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate (PubChem CID 155662451) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate
PubChem CID155662451
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Nameethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1n[nH]c2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C22H25N5O4/c1-2-31-21(29)8-7-20(28)23-12-19-15-13-27(10-9-17(15)25-26-19)22(30)18-11-14-5-3-4-6-16(14)24-18/h3-6,11,24H,2,7-10,12-13H2,1H3,(H,23,28)(H,25,26)
InChIKeyQKLOGTBXTLRXEX-UHFFFAOYSA-N
XLogP2.05
TPSA120.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate with MolForge

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Related Compounds

4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid
CID 155662444
3-[[4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoyl]-methylamino]propanoic acid
CID 155662454
azanium 3-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-3-oxopropane-1-sulfonate
CID 155662445
5-(1H-indole-2-carbonyl)-N-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 142576721
N-(2-aminoethyl)-5-(1H-indole-2-carbonyl)-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 152538621
methyl 1-[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]piperidine-4-carboxylate
CID 142576954
(3-cyclopentyloxy-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(1H-indol-2-yl)methanone
CID 142576904
N-cyclohexyl-5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 142576774
1H-indol-2-yl-[3-(1,2-oxazolidine-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 146783417
[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-indol-2-yl)methanone
CID 142576967
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 86879179
[3-[(3R)-3-hydroxypiperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-indol-2-yl)methanone
CID 142576753

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate (CID 155662451) is ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCc1n[nH]c2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2.
What is the InChIKey of ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate?
The InChIKey is QKLOGTBXTLRXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-2-31-21(29)8-7-20(28)23-12-19-15-13-27(10-9-17(15)25-26-19)22(30)18-11-14-5-3-4-6-16(14)24-18/h3-6,11,24H,2,7-10,12-13H2,1H3,(H,23,28)(H,25,26).
What are the key properties of ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate?
ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate has a molecular weight of 423.47 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 155662451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).