ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate

C25H32N2O4 — CID 54125504

IUPACethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(OCC(O)CNC(C)CCc3ccccc3)cc(C)cc2[nH]1
InChIInChI=1S/C25H32N2O4/c1-4-30-25(29)23-14-21-22(27-23)12-17(2)13-24(21)31-16-20(28)15-26-18(3)10-11-19-8-6-5-7-9-19/h5-9,12-14,18,20,26-28H,4,10-11,15-16H2,1-3H3
InChIKeyNQRJTSDRIDLUGB-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.00
Rot. Bonds11

About ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate

ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate (PubChem CID 54125504) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate
PubChem CID54125504
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Nameethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(OCC(O)CNC(C)CCc3ccccc3)cc(C)cc2[nH]1
InChIInChI=1S/C25H32N2O4/c1-4-30-25(29)23-14-21-22(27-23)12-17(2)13-24(21)31-16-20(28)15-26-18(3)10-11-19-8-6-5-7-9-19/h5-9,12-14,18,20,26-28H,4,10-11,15-16H2,1-3H3
InChIKeyNQRJTSDRIDLUGB-UHFFFAOYSA-N
XLogP4.00
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 158624002
methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate
CID 15572779
ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate
CID 23335562
2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
CID 21488921
[2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 55471138
1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 54396394
ethyl 4-methyl-6-phenylmethoxy-1H-indole-2-carboxylate
CID 22720009
1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 54364426
ethyl 3-(4-phenylbutan-2-ylamino)propanoate
CID 24773124
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 46544929
(Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile
CID 70594439
ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate
CID 2244064

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate (CID 54125504) is ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(OCC(O)CNC(C)CCc3ccccc3)cc(C)cc2[nH]1.
What is the InChIKey of ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate?
The InChIKey is NQRJTSDRIDLUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-4-30-25(29)23-14-21-22(27-23)12-17(2)13-24(21)31-16-20(28)15-26-18(3)10-11-19-8-6-5-7-9-19/h5-9,12-14,18,20,26-28H,4,10-11,15-16H2,1-3H3.
What are the key properties of ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate?
ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 54125504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).