[1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate

C27H32FN3O6 — CID 57227298

IUPAC[1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate
SMILESCOc1[nH]c2ccc(F)cc2c1C(=O)OCC1CCN(CC(C(=O)OCc2ccccc2)C(N)O)CC1
InChIInChI=1S/C27H32FN3O6/c1-35-25-23(20-13-19(28)7-8-22(20)30-25)27(34)37-16-18-9-11-31(12-10-18)14-21(24(29)32)26(33)36-15-17-5-3-2-4-6-17/h2-8,13,18,21,24,30,32H,9-12,14-16,29H2,1H3
InChIKeyNIJWVXQPUAAEJF-UHFFFAOYSA-N
MW513.57 g/mol
LogP2.82
Rot. Bonds10

About [1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate

[1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate (PubChem CID 57227298) has the molecular formula C27H32FN3O6 and a molecular weight of 513.57 g/mol. Its IUPAC name is [1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate
PubChem CID57227298
Molecular FormulaC27H32FN3O6
Molecular Weight513.57 g/mol
Exact Mass513.23
IUPAC Name[1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate
SMILESCOc1[nH]c2ccc(F)cc2c1C(=O)OCC1CCN(CC(C(=O)OCc2ccccc2)C(N)O)CC1
InChIInChI=1S/C27H32FN3O6/c1-35-25-23(20-13-19(28)7-8-22(20)30-25)27(34)37-16-18-9-11-31(12-10-18)14-21(24(29)32)26(33)36-15-17-5-3-2-4-6-17/h2-8,13,18,21,24,30,32H,9-12,14-16,29H2,1H3
InChIKeyNIJWVXQPUAAEJF-UHFFFAOYSA-N
XLogP2.82
TPSA127.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
CID 154447907
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate
CID 10274503
benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate
CID 173217960
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 2-methyl-5-(2-pyrrolidin-1-ylethylamino)-1H-indole-3-carboxylate
CID 10199610
(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid
CID 11650366
(1-benzylpyrrolidin-3-yl)methyl 3-methoxynaphthalene-2-carboxylate
CID 10690882
benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 24776945
1-(2-fluorophenyl)-2-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanol
CID 111489054
benzyl 2-methyl-5-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566613
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-phenylbutan-2-ol
CID 22351223

Frequently Asked Questions

What is the IUPAC name of [1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate?
The IUPAC name of [1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate (CID 57227298) is [1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate.
What is the SMILES notation for [1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate?
The canonical SMILES for [1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate is COc1[nH]c2ccc(F)cc2c1C(=O)OCC1CCN(CC(C(=O)OCc2ccccc2)C(N)O)CC1.
What is the InChIKey of [1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate?
The InChIKey is NIJWVXQPUAAEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O6/c1-35-25-23(20-13-19(28)7-8-22(20)30-25)27(34)37-16-18-9-11-31(12-10-18)14-21(24(29)32)26(33)36-15-17-5-3-2-4-6-17/h2-8,13,18,21,24,30,32H,9-12,14-16,29H2,1H3.
What are the key properties of [1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate?
[1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate is sourced from PubChem (CID 57227298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).