methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate

C27H30N2O5 — CID 155033966

IUPACmethyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3)c(C=O)c12
InChIInChI=1S/C27H30N2O5/c1-27(2,3)34-26(32)29-14-6-7-19(15-29)17-10-12-18(13-11-17)24-21(16-30)23-20(25(31)33-4)8-5-9-22(23)28-24/h5,8-13,16,19,28H,6-7,14-15H2,1-4H3
InChIKeyZIJOJTJGLMQUBG-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.55
Rot. Bonds4

About methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate

methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate (PubChem CID 155033966) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate
PubChem CID155033966
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Namemethyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3)c(C=O)c12
InChIInChI=1S/C27H30N2O5/c1-27(2,3)34-26(32)29-14-6-7-19(15-29)17-10-12-18(13-11-17)24-21(16-30)23-20(25(31)33-4)8-5-9-22(23)28-24/h5,8-13,16,19,28H,6-7,14-15H2,1-4H3
InChIKeyZIJOJTJGLMQUBG-UHFFFAOYSA-N
XLogP5.55
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 139730433
1-O-tert-butyl 4-O-methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 3-(hydroxymethyl)-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 3-(methoxymethyl)-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1,4-dicarboxylate;tert-butyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-9-oxo-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-3-carboxylate;tert-butyl 2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-9-oxo-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-3-carboxylate;methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-1H-indole-4-carboxylate;methyl thiohypofluorite
CID 165092023
methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate
CID 172533746
2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid
CID 174996743
tert-butyl 3-[3-(methanesulfonamido)phenyl]piperidine-1-carboxylate
CID 174864057

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate (CID 155033966) is methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]c(-c3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3)c(C=O)c12.
What is the InChIKey of methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate?
The InChIKey is ZIJOJTJGLMQUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-27(2,3)34-26(32)29-14-6-7-19(15-29)17-10-12-18(13-11-17)24-21(16-30)23-20(25(31)33-4)8-5-9-22(23)28-24/h5,8-13,16,19,28H,6-7,14-15H2,1-4H3.
What are the key properties of methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate?
methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 155033966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).