(2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

C27H27N3O4 — CID 177379936

IUPAC(2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1
InChIInChI=1S/C27H27N3O4/c1-30(20-8-11-22(34-2)12-9-20)27(33)25(14-18-6-4-3-5-7-18)29-26(32)15-19-17-28-24-13-10-21(31)16-23(19)24/h3-13,16-17,25,28,31H,14-15H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyLUJVICAMCOHACI-VWLOTQADSA-N
MW457.53 g/mol
LogP3.82
Rot. Bonds8

About (2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

(2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (PubChem CID 177379936) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
PubChem CID177379936
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1
InChIInChI=1S/C27H27N3O4/c1-30(20-8-11-22(34-2)12-9-20)27(33)25(14-18-6-4-3-5-7-18)29-26(32)15-19-17-28-24-13-10-21(31)16-23(19)24/h3-13,16-17,25,28,31H,14-15H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyLUJVICAMCOHACI-VWLOTQADSA-N
XLogP3.82
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (CID 177379936) is (2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1.
What is the InChIKey of (2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The InChIKey is LUJVICAMCOHACI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-30(20-8-11-22(34-2)12-9-20)27(33)25(14-18-6-4-3-5-7-18)29-26(32)15-19-17-28-24-13-10-21(31)16-23(19)24/h3-13,16-17,25,28,31H,14-15H2,1-2H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide has a molecular weight of 457.53 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 177379936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).