1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate

C30H35N3O5 — CID 162372242

IUPAC1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)OCc3ccccc3)CC2)c2ccc(-c3cc(CO)c[nH]3)cc21
InChIInChI=1S/C30H35N3O5/c1-29(2,3)38-28(36)33-20-30(24-10-9-23(16-26(24)33)25-15-22(18-34)17-31-25)11-13-32(14-12-30)27(35)37-19-21-7-5-4-6-8-21/h4-10,15-17,31,34H,11-14,18-20H2,1-3H3
InChIKeyOYRAXCUCAYXUGJ-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.60
Rot. Bonds4

About 1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate

1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate (PubChem CID 162372242) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate
PubChem CID162372242
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Name1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)OCc3ccccc3)CC2)c2ccc(-c3cc(CO)c[nH]3)cc21
InChIInChI=1S/C30H35N3O5/c1-29(2,3)38-28(36)33-20-30(24-10-9-23(16-26(24)33)25-15-22(18-34)17-31-25)11-13-32(14-12-30)27(35)37-19-21-7-5-4-6-8-21/h4-10,15-17,31,34H,11-14,18-20H2,1-3H3
InChIKeyOYRAXCUCAYXUGJ-UHFFFAOYSA-N
XLogP5.60
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate
CID 118412303
benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 90232420
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 59433302
2-O-benzyl 8-O-tert-butyl (3S)-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 124518922
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550

Frequently Asked Questions

What is the IUPAC name of 1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate?
The IUPAC name of 1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate (CID 162372242) is 1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate?
The canonical SMILES for 1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate is CC(C)(C)OC(=O)N1CC2(CCN(C(=O)OCc3ccccc3)CC2)c2ccc(-c3cc(CO)c[nH]3)cc21.
What is the InChIKey of 1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate?
The InChIKey is OYRAXCUCAYXUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-29(2,3)38-28(36)33-20-30(24-10-9-23(16-26(24)33)25-15-22(18-34)17-31-25)11-13-32(14-12-30)27(35)37-19-21-7-5-4-6-8-21/h4-10,15-17,31,34H,11-14,18-20H2,1-3H3.
What are the key properties of 1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate?
1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate has a molecular weight of 517.63 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate is sourced from PubChem (CID 162372242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).