methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate

C24H35N3O5 — CID 10297343

IUPACmethyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12)C(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-16-19(22(28)25-21(23(29)31-6)24(2,3)4)17-8-7-9-18(30-5)20(17)27(16)11-10-26-12-14-32-15-13-26/h7-9,21H,10-15H2,1-6H3,(H,25,28)/t21-/m1/s1
InChIKeyLTIPPISKWIHSSQ-OAQYLSRUSA-N
MW445.56 g/mol
LogP2.61
Rot. Bonds7

About methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate

methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate (PubChem CID 10297343) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate
PubChem CID10297343
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Namemethyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12)C(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-16-19(22(28)25-21(23(29)31-6)24(2,3)4)17-8-7-9-18(30-5)20(17)27(16)11-10-26-12-14-32-15-13-26/h7-9,21H,10-15H2,1-6H3,(H,25,28)/t21-/m1/s1
InChIKeyLTIPPISKWIHSSQ-OAQYLSRUSA-N
XLogP2.61
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate (CID 10297343) is methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The InChIKey is LTIPPISKWIHSSQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-16-19(22(28)25-21(23(29)31-6)24(2,3)4)17-8-7-9-18(30-5)20(17)27(16)11-10-26-12-14-32-15-13-26/h7-9,21H,10-15H2,1-6H3,(H,25,28)/t21-/m1/s1.
What are the key properties of methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate has a molecular weight of 445.56 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 10297343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).