tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate

C22H26N2O5 — CID 10620874

IUPACtert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)c2ccc(NC(=O)OCc3ccccc3)cc21
InChIInChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)24-12-16(13-25)18-10-9-17(11-19(18)24)23-20(26)28-14-15-7-5-4-6-8-15/h4-11,16,25H,12-14H2,1-3H3,(H,23,26)
InChIKeyKBVHJYJJXWGMEQ-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate

tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate (PubChem CID 10620874) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate
PubChem CID10620874
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nametert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)c2ccc(NC(=O)OCc3ccccc3)cc21
InChIInChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)24-12-16(13-25)18-10-9-17(11-19(18)24)23-20(26)28-14-15-7-5-4-6-8-15/h4-11,16,25H,12-14H2,1-3H3,(H,23,26)
InChIKeyKBVHJYJJXWGMEQ-UHFFFAOYSA-N
XLogP4.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate
CID 59917021
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 10906312
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163342101
tert-butyl 2-oxo-3-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate
CID 162739346
tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 164820784
benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515356
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate
CID 155903983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate (CID 10620874) is tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CC(CO)c2ccc(NC(=O)OCc3ccccc3)cc21.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate?
The InChIKey is KBVHJYJJXWGMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)24-12-16(13-25)18-10-9-17(11-19(18)24)23-20(26)28-14-15-7-5-4-6-8-15/h4-11,16,25H,12-14H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 10620874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).