tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate

C33H35FN4O3 — CID 163214598

IUPACtert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate
SMILESCOc1ccc(-c2cc3cc(N4CCC(N(C)C(=O)OC(C)(C)C)CC4)ccc3n2-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C33H35FN4O3/c1-33(2,3)41-32(39)36(4)25-14-16-37(17-15-25)27-11-12-29-24(18-27)20-30(23-8-13-31(40-5)28(34)19-23)38(29)26-9-6-22(21-35)7-10-26/h6-13,18-20,25H,14-17H2,1-5H3
InChIKeyOLSYSOIBOWPUJH-UHFFFAOYSA-N
MW554.67 g/mol
LogP7.15
Rot. Bonds5

About tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 163214598) has the molecular formula C33H35FN4O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate
PubChem CID163214598
Molecular FormulaC33H35FN4O3
Molecular Weight554.67 g/mol
Exact Mass554.27
IUPAC Nametert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate
SMILESCOc1ccc(-c2cc3cc(N4CCC(N(C)C(=O)OC(C)(C)C)CC4)ccc3n2-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C33H35FN4O3/c1-33(2,3)41-32(39)36(4)25-14-16-37(17-15-25)27-11-12-29-24(18-27)20-30(23-8-13-31(40-5)28(34)19-23)38(29)26-9-6-22(21-35)7-10-26/h6-13,18-20,25H,14-17H2,1-5H3
InChIKeyOLSYSOIBOWPUJH-UHFFFAOYSA-N
XLogP7.15
TPSA70.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile
CID 175215229
2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile
CID 175826361
tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate
CID 70117212
tert-butyl N-[(3S)-1-[5-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 142751380
tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
CID 103595911
tert-butyl N-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-N-methylcarbamate
CID 142621549
tert-butyl 4-[[4-(3-fluoro-4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate
CID 66713848
tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 169103081
tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate
CID 170906742
methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate
CID 168992404
tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866448
tert-butyl N-[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate
CID 177361469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate (CID 163214598) is tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate is COc1ccc(-c2cc3cc(N4CCC(N(C)C(=O)OC(C)(C)C)CC4)ccc3n2-c2ccc(C#N)cc2)cc1F.
What is the InChIKey of tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is OLSYSOIBOWPUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O3/c1-33(2,3)41-32(39)36(4)25-14-16-37(17-15-25)27-11-12-29-24(18-27)20-30(23-8-13-31(40-5)28(34)19-23)38(29)26-9-6-22(21-35)7-10-26/h6-13,18-20,25H,14-17H2,1-5H3.
What are the key properties of tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 554.67 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 163214598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).