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

C26H31N3O5 — CID 91381150

IUPAC(2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)n(CCN3CCOCC3)c12
InChIInChI=1S/C26H31N3O5/c1-18-23(25(30)27-21(26(31)32)17-19-7-4-3-5-8-19)20-9-6-10-22(33-2)24(20)29(18)12-11-28-13-15-34-16-14-28/h3-10,21H,11-17H2,1-2H3,(H,27,30)(H,31,32)/t21-/m0/s1
InChIKeyKXXFPFZPPFVABY-NRFANRHFSA-N
MW465.55 g/mol
LogP2.72
Rot. Bonds9

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

(2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 91381150) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID91381150
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)n(CCN3CCOCC3)c12
InChIInChI=1S/C26H31N3O5/c1-18-23(25(30)27-21(26(31)32)17-19-7-4-3-5-8-19)20-9-6-10-22(33-2)24(20)29(18)12-11-28-13-15-34-16-14-28/h3-10,21H,11-17H2,1-2H3,(H,27,30)(H,31,32)/t21-/m0/s1
InChIKeyKXXFPFZPPFVABY-NRFANRHFSA-N
XLogP2.72
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid (CID 91381150) is (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid is COc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)n(CCN3CCOCC3)c12.
What is the InChIKey of (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is KXXFPFZPPFVABY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-18-23(25(30)27-21(26(31)32)17-19-7-4-3-5-8-19)20-9-6-10-22(33-2)24(20)29(18)12-11-28-13-15-34-16-14-28/h3-10,21H,11-17H2,1-2H3,(H,27,30)(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 465.55 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 91381150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).