(2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

C28H29N3O5 — CID 166627476

IUPAC(2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)N2CCc3cc(OC)ccc32)cc1
InChIInChI=1S/C28H29N3O5/c1-30(21-9-11-22(35-2)12-10-21)27(33)24(17-19-7-5-4-6-8-19)29-26(32)28(34)31-16-15-20-18-23(36-3)13-14-25(20)31/h4-14,18,24H,15-17H2,1-3H3,(H,29,32)/t24-/m0/s1
InChIKeyYATSCGZXTVZCGL-DEOSSOPVSA-N
MW487.56 g/mol
LogP2.98
Rot. Bonds7

About (2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

(2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (PubChem CID 166627476) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
PubChem CID166627476
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name(2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)N2CCc3cc(OC)ccc32)cc1
InChIInChI=1S/C28H29N3O5/c1-30(21-9-11-22(35-2)12-10-21)27(33)24(17-19-7-5-4-6-8-19)29-26(32)28(34)31-16-15-20-18-23(36-3)13-14-25(20)31/h4-14,18,24H,15-17H2,1-3H3,(H,29,32)/t24-/m0/s1
InChIKeyYATSCGZXTVZCGL-DEOSSOPVSA-N
XLogP2.98
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (CID 166627476) is (2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)N2CCc3cc(OC)ccc32)cc1.
What is the InChIKey of (2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The InChIKey is YATSCGZXTVZCGL-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-30(21-9-11-22(35-2)12-10-21)27(33)24(17-19-7-5-4-6-8-19)29-26(32)28(34)31-16-15-20-18-23(36-3)13-14-25(20)31/h4-14,18,24H,15-17H2,1-3H3,(H,29,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide has a molecular weight of 487.56 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 166627476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).