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

C27H33N3O5 — CID 10227614

IUPACmethyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12
InChIInChI=1S/C27H33N3O5/c1-19-24(26(31)28-22(27(32)34-3)18-20-8-5-4-6-9-20)21-10-7-11-23(33-2)25(21)30(19)13-12-29-14-16-35-17-15-29/h4-11,22H,12-18H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyHQUJODHGYIPBGV-QFIPXVFZSA-N
MW479.58 g/mol
LogP2.80
Rot. Bonds9

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

methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 10227614) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate
PubChem CID10227614
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Namemethyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12
InChIInChI=1S/C27H33N3O5/c1-19-24(26(31)28-22(27(32)34-3)18-20-8-5-4-6-9-20)21-10-7-11-23(33-2)25(21)30(19)13-12-29-14-16-35-17-15-29/h4-11,22H,12-18H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyHQUJODHGYIPBGV-QFIPXVFZSA-N
XLogP2.80
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.80
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-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate (CID 10227614) is methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[7-methoxy-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)c2c(OC)cccc12.
What is the InChIKey of methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is HQUJODHGYIPBGV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-19-24(26(31)28-22(27(32)34-3)18-20-8-5-4-6-9-20)21-10-7-11-23(33-2)25(21)30(19)13-12-29-14-16-35-17-15-29/h4-11,22H,12-18H2,1-3H3,(H,28,31)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 479.58 g/mol, XLogP of 2.80, 9 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-phenylpropanoate is sourced from PubChem (CID 10227614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).