5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide

C25H25ClN2O4 — CID 145367469

IUPAC5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(c3ccc(C(C=O)CC4CC4)cc3)COC2)cc2c(O)c(Cl)ccc21
InChIInChI=1S/C25H25ClN2O4/c1-28-21-9-8-20(26)23(30)19(21)11-22(28)24(31)27-25(13-32-14-25)18-6-4-16(5-7-18)17(12-29)10-15-2-3-15/h4-9,11-12,15,17,30H,2-3,10,13-14H2,1H3,(H,27,31)
InChIKeyJLFBRZXEVAWEBU-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.28
Rot. Bonds7

About 5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide

5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide (PubChem CID 145367469) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide
PubChem CID145367469
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(c3ccc(C(C=O)CC4CC4)cc3)COC2)cc2c(O)c(Cl)ccc21
InChIInChI=1S/C25H25ClN2O4/c1-28-21-9-8-20(26)23(30)19(21)11-22(28)24(31)27-25(13-32-14-25)18-6-4-16(5-7-18)17(12-29)10-15-2-3-15/h4-9,11-12,15,17,30H,2-3,10,13-14H2,1H3,(H,27,31)
InChIKeyJLFBRZXEVAWEBU-UHFFFAOYSA-N
XLogP4.28
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418464
4,5-dichloro-N-[3-[4-(1-cyclopropyl-2-oxoethyl)phenyl]oxolan-3-yl]-1-methylindole-2-carboxamide
CID 130407884
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
CID 130418134
2-cyclopropyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid
CID 130418235
3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid
CID 155538643
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
CID 130417859
2-[4-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid;prop-2-enyl 2-[4-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoate
CID 159180969
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 130418225
4,5-dichloro-1-methyl-N-[3-[4-[1-(2H-tetrazol-5-yl)ethyl]phenyl]oxolan-3-yl]indole-2-carboxamide
CID 130418194
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418278
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid
CID 130417857
ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
CID 177063809

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide (CID 145367469) is 5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide is Cn1c(C(=O)NC2(c3ccc(C(C=O)CC4CC4)cc3)COC2)cc2c(O)c(Cl)ccc21.
What is the InChIKey of 5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide?
The InChIKey is JLFBRZXEVAWEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-28-21-9-8-20(26)23(30)19(21)11-22(28)24(31)27-25(13-32-14-25)18-6-4-16(5-7-18)17(12-29)10-15-2-3-15/h4-9,11-12,15,17,30H,2-3,10,13-14H2,1H3,(H,27,31).
What are the key properties of 5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide?
5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide has a molecular weight of 452.94 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide is sourced from PubChem (CID 145367469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).