methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate

C26H31N3O4 — CID 10225801

IUPACmethyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12
InChIInChI=1S/C26H31N3O4/c1-19-24(25(30)27-22(26(31)32-2)18-20-8-4-3-5-9-20)21-10-6-7-11-23(21)29(19)13-12-28-14-16-33-17-15-28/h3-11,22H,12-18H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyBIGBNLVWLAWOLK-QFIPXVFZSA-N
MW449.55 g/mol
LogP2.80
Rot. Bonds8

About methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 10225801) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate
PubChem CID10225801
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namemethyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12
InChIInChI=1S/C26H31N3O4/c1-19-24(25(30)27-22(26(31)32-2)18-20-8-4-3-5-9-20)21-10-6-7-11-23(21)29(19)13-12-28-14-16-33-17-15-28/h3-11,22H,12-18H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyBIGBNLVWLAWOLK-QFIPXVFZSA-N
XLogP2.80
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate (CID 10225801) is methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12.
What is the InChIKey of methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is BIGBNLVWLAWOLK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-19-24(25(30)27-22(26(31)32-2)18-20-8-4-3-5-9-20)21-10-6-7-11-23(21)29(19)13-12-28-14-16-33-17-15-28/h3-11,22H,12-18H2,1-2H3,(H,27,30)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 449.55 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10225801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).