ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate

C25H28Cl2N2O4 — CID 130421693

IUPACethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate
SMILESCCOC(=O)C(c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1)C(C)C
InChIInChI=1S/C25H28Cl2N2O4/c1-5-33-25(32)22(14(2)3)16-8-6-15(7-9-16)19(13-30)28-24(31)21-12-17-20(29(21)4)11-10-18(26)23(17)27/h6-12,14,19,22,30H,5,13H2,1-4H3,(H,28,31)/t19-,22?/m1/s1
InChIKeyHHKPIGKARMPOOT-LCQOSCCDSA-N
MW491.42 g/mol
LogP5.25
Rot. Bonds8

About ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate

ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate (PubChem CID 130421693) has the molecular formula C25H28Cl2N2O4 and a molecular weight of 491.42 g/mol. Its IUPAC name is ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate
PubChem CID130421693
Molecular FormulaC25H28Cl2N2O4
Molecular Weight491.42 g/mol
Exact Mass490.14
IUPAC Nameethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate
SMILESCCOC(=O)C(c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1)C(C)C
InChIInChI=1S/C25H28Cl2N2O4/c1-5-33-25(32)22(14(2)3)16-8-6-15(7-9-16)19(13-30)28-24(31)21-12-17-20(29(21)4)11-10-18(26)23(17)27/h6-12,14,19,22,30H,5,13H2,1-4H3,(H,28,31)/t19-,22?/m1/s1
InChIKeyHHKPIGKARMPOOT-LCQOSCCDSA-N
XLogP5.25
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate (CID 130421693) is ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate is CCOC(=O)C(c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1)C(C)C.
What is the InChIKey of ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate?
The InChIKey is HHKPIGKARMPOOT-LCQOSCCDSA-N. The full InChI is InChI=1S/C25H28Cl2N2O4/c1-5-33-25(32)22(14(2)3)16-8-6-15(7-9-16)19(13-30)28-24(31)21-12-17-20(29(21)4)11-10-18(26)23(17)27/h6-12,14,19,22,30H,5,13H2,1-4H3,(H,28,31)/t19-,22?/m1/s1.
What are the key properties of ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate?
ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate has a molecular weight of 491.42 g/mol, XLogP of 5.25, 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-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate is sourced from PubChem (CID 130421693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).