ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate

C25H29ClN2O4 — CID 177063868

About ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate

ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate (PubChem CID 177063868) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
• PubChem CID: 177063868
• Molecular Formula: C25H29ClN2O4
• Molecular Weight: 456.97 g/mol
• Exact Mass: 456.18
• IUPAC Name: ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
• SMILES: CCOC(=O)C(CC)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
• InChI: InChI=1S/C25H29ClN2O4/c1-5-18(25(31)32-6-2)16-7-9-17(10-8-16)21(14-29)27-24(30)23-13-19-20(26)11-15(3)12-22(19)28(23)4/h7-13,18,21,29H,5-6,14H2,1-4H3,(H,27,30)/t18?,21-/m1/s1
• InChIKey: HOMSPJCLTXUGDV-BDPMCISCSA-N
• XLogP: 4.66
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.97
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate?

The IUPAC name of ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate (CID 177063868) is ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate.

What is the SMILES notation for ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate?

The canonical SMILES for ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate is CCOC(=O)C(CC)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1.

What is the InChIKey of ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate?

The InChIKey is HOMSPJCLTXUGDV-BDPMCISCSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-5-18(25(31)32-6-2)16-7-9-17(10-8-16)21(14-29)27-24(30)23-13-19-20(26)11-15(3)12-22(19)28(23)4/h7-13,18,21,29H,5-6,14H2,1-4H3,(H,27,30)/t18?,21-/m1/s1.

What are the key properties of ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate?

ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate has a molecular weight of 456.97 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate is sourced from PubChem (CID 177063868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).