2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid

C26H29ClN2O5 — CID 177063833

IUPAC2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(C(C(=O)O)C4CCOCC4)cc3)n(C)c2c1
InChIInChI=1S/C26H29ClN2O5/c1-15-11-20(27)19-13-23(29(2)22(19)12-15)25(31)28-21(14-30)16-3-5-17(6-4-16)24(26(32)33)18-7-9-34-10-8-18/h3-6,11-13,18,21,24,30H,7-10,14H2,1-2H3,(H,28,31)(H,32,33)/t21-,24?/m1/s1
InChIKeyHGPCPRRAPGOGKU-CILPGNKCSA-N
MW484.98 g/mol
LogP4.20
Rot. Bonds7

About 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid

2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid (PubChem CID 177063833) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid
PubChem CID177063833
Molecular FormulaC26H29ClN2O5
Molecular Weight484.98 g/mol
Exact Mass484.18
IUPAC Name2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(C(C(=O)O)C4CCOCC4)cc3)n(C)c2c1
InChIInChI=1S/C26H29ClN2O5/c1-15-11-20(27)19-13-23(29(2)22(19)12-15)25(31)28-21(14-30)16-3-5-17(6-4-16)24(26(32)33)18-7-9-34-10-8-18/h3-6,11-13,18,21,24,30H,7-10,14H2,1-2H3,(H,28,31)(H,32,33)/t21-,24?/m1/s1
InChIKeyHGPCPRRAPGOGKU-CILPGNKCSA-N
XLogP4.20
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid with MolForge

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Related Compounds

ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063868
2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid
CID 178002808
4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid
CID 171812477
4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid
CID 177063952
propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate
CID 155564152
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-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid
CID 177063829
2-cyclopropyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid
CID 130418235
N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide
CID 130421832
ethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
CID 142427689
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418464
2-[(S)-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetic acid
CID 155548458

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid?
The IUPAC name of 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid (CID 177063833) is 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid?
The canonical SMILES for 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid is Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(C(C(=O)O)C4CCOCC4)cc3)n(C)c2c1.
What is the InChIKey of 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid?
The InChIKey is HGPCPRRAPGOGKU-CILPGNKCSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c1-15-11-20(27)19-13-23(29(2)22(19)12-15)25(31)28-21(14-30)16-3-5-17(6-4-16)24(26(32)33)18-7-9-34-10-8-18/h3-6,11-13,18,21,24,30H,7-10,14H2,1-2H3,(H,28,31)(H,32,33)/t21-,24?/m1/s1.
What are the key properties of 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid?
2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid has a molecular weight of 484.98 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 177063833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).