4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid

C24H23ClF2N2O5 — CID 177063952

IUPAC4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid
SMILESCn1c(C(=O)N[C@H](CO)c2ccc(C3(C(=O)O)CCOCC3)cc2)cc2c(Cl)c(F)c(F)cc21
InChIInChI=1S/C24H23ClF2N2O5/c1-29-18-11-16(26)21(27)20(25)15(18)10-19(29)22(31)28-17(12-30)13-2-4-14(5-3-13)24(23(32)33)6-8-34-9-7-24/h2-5,10-11,17,30H,6-9,12H2,1H3,(H,28,31)(H,32,33)/t17-/m1/s1
InChIKeyYUBHAUUUGBBYOT-QGZVFWFLSA-N
MW492.91 g/mol
LogP3.71
Rot. Bonds6

About 4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid

4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid (PubChem CID 177063952) has the molecular formula C24H23ClF2N2O5 and a molecular weight of 492.91 g/mol. Its IUPAC name is 4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid
PubChem CID177063952
Molecular FormulaC24H23ClF2N2O5
Molecular Weight492.91 g/mol
Exact Mass492.13
IUPAC Name4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid
SMILESCn1c(C(=O)N[C@H](CO)c2ccc(C3(C(=O)O)CCOCC3)cc2)cc2c(Cl)c(F)c(F)cc21
InChIInChI=1S/C24H23ClF2N2O5/c1-29-18-11-16(26)21(27)20(25)15(18)10-19(29)22(31)28-17(12-30)13-2-4-14(5-3-13)24(23(32)33)6-8-34-9-7-24/h2-5,10-11,17,30H,6-9,12H2,1H3,(H,28,31)(H,32,33)/t17-/m1/s1
InChIKeyYUBHAUUUGBBYOT-QGZVFWFLSA-N
XLogP3.71
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.91
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid
CID 171799638
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid
CID 177063829
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid
CID 177063882
methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate
CID 171799643
2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid
CID 177063833
ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063848
4-(3-fluorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxane-4-carboxamide
CID 110001666
N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide
CID 130421832
4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid
CID 171812477
2-[(S)-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetic acid
CID 155548458
propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
CID 155563606
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 130418225

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid (CID 177063952) is 4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid is Cn1c(C(=O)N[C@H](CO)c2ccc(C3(C(=O)O)CCOCC3)cc2)cc2c(Cl)c(F)c(F)cc21.
What is the InChIKey of 4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid?
The InChIKey is YUBHAUUUGBBYOT-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23ClF2N2O5/c1-29-18-11-16(26)21(27)20(25)15(18)10-19(29)22(31)28-17(12-30)13-2-4-14(5-3-13)24(23(32)33)6-8-34-9-7-24/h2-5,10-11,17,30H,6-9,12H2,1H3,(H,28,31)(H,32,33)/t17-/m1/s1.
What are the key properties of 4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid?
4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid has a molecular weight of 492.91 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 177063952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).