2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid

C25H27ClN2O6 — CID 130417857

IUPAC2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid
SMILESCOc1ccc2c(cc(C(=O)NC3(c4ccc(C(CCCO)C(=O)O)cc4)COC3)n2C)c1Cl
InChIInChI=1S/C25H27ClN2O6/c1-28-19-9-10-21(33-2)22(26)18(19)12-20(28)23(30)27-25(13-34-14-25)16-7-5-15(6-8-16)17(24(31)32)4-3-11-29/h5-10,12,17,29H,3-4,11,13-14H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyCSXMRGZUWYJCHX-UHFFFAOYSA-N
MW486.95 g/mol
LogP3.44
Rot. Bonds9

About 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid

2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid (PubChem CID 130417857) has the molecular formula C25H27ClN2O6 and a molecular weight of 486.95 g/mol. Its IUPAC name is 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid
PubChem CID130417857
Molecular FormulaC25H27ClN2O6
Molecular Weight486.95 g/mol
Exact Mass486.16
IUPAC Name2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid
SMILESCOc1ccc2c(cc(C(=O)NC3(c4ccc(C(CCCO)C(=O)O)cc4)COC3)n2C)c1Cl
InChIInChI=1S/C25H27ClN2O6/c1-28-19-9-10-21(33-2)22(26)18(19)12-20(28)23(30)27-25(13-34-14-25)16-7-5-15(6-8-16)17(24(31)32)4-3-11-29/h5-10,12,17,29H,3-4,11,13-14H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyCSXMRGZUWYJCHX-UHFFFAOYSA-N
XLogP3.44
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid with MolForge

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Related Compounds

2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
CID 130417859
2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid
CID 130417854
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
CID 130418134
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 130418225
2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 166762122
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-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418278
4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide
CID 166762146
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418464
ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
CID 177063809
3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid
CID 155538643
2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid
CID 158464617

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid?
The IUPAC name of 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid (CID 130417857) is 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid.
What is the SMILES notation for 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid?
The canonical SMILES for 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid is COc1ccc2c(cc(C(=O)NC3(c4ccc(C(CCCO)C(=O)O)cc4)COC3)n2C)c1Cl.
What is the InChIKey of 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid?
The InChIKey is CSXMRGZUWYJCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O6/c1-28-19-9-10-21(33-2)22(26)18(19)12-20(28)23(30)27-25(13-34-14-25)16-7-5-15(6-8-16)17(24(31)32)4-3-11-29/h5-10,12,17,29H,3-4,11,13-14H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid?
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid has a molecular weight of 486.95 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid is sourced from PubChem (CID 130417857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).