2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C28H28ClN3O5 — CID 66530351

IUPAC2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H28ClN3O5/c1-17-7-9-20(10-8-17)32-27(33)16-37-26-13-22(29)19(12-25(26)36-2)15-31-24(28(34)35)11-18-14-30-23-6-4-3-5-21(18)23/h3-10,12-14,24,30-31H,11,15-16H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyFOMGKYJESVKKRC-UHFFFAOYSA-N
MW522.00 g/mol
LogP4.94
Rot. Bonds11

About 2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 66530351) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is 2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID66530351
Molecular FormulaC28H28ClN3O5
Molecular Weight522.00 g/mol
Exact Mass521.17
IUPAC Name2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H28ClN3O5/c1-17-7-9-20(10-8-17)32-27(33)16-37-26-13-22(29)19(12-25(26)36-2)15-31-24(28(34)35)11-18-14-30-23-6-4-3-5-21(18)23/h3-10,12-14,24,30-31H,11,15-16H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyFOMGKYJESVKKRC-UHFFFAOYSA-N
XLogP4.94
TPSA112.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 51991063
(2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546858
2-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66530160
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531425
2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66534822
2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531046
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66534988
2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66530594
2-[5-chloro-4-[(4-fluoroanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542345
(2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987680
(2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987966

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 66530351) is 2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is COc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FOMGKYJESVKKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5/c1-17-7-9-20(10-8-17)32-27(33)16-37-26-13-22(29)19(12-25(26)36-2)15-31-24(28(34)35)11-18-14-30-23-6-4-3-5-21(18)23/h3-10,12-14,24,30-31H,11,15-16H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 522.00 g/mol, XLogP of 4.94, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 66530351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).