tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate

C34H41FN4O6 — CID 10218805

IUPACtert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)cn2C
InChIInChI=1S/C34H41FN4O6/c1-34(2,3)45-33(43)39-16-14-38(15-17-39)32(42)30(40)27-21-36(4)28-20-29(44-5)26(19-25(27)28)31(41)37-12-10-23(11-13-37)18-22-6-8-24(35)9-7-22/h6-9,19-21,23H,10-18H2,1-5H3
InChIKeyPWPKDJAWRQRLEG-UHFFFAOYSA-N
MW620.72 g/mol
LogP4.68
Rot. Bonds6

About tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 10218805) has the molecular formula C34H41FN4O6 and a molecular weight of 620.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID10218805
Molecular FormulaC34H41FN4O6
Molecular Weight620.72 g/mol
Exact Mass620.30
IUPAC Nametert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)cn2C
InChIInChI=1S/C34H41FN4O6/c1-34(2,3)45-33(43)39-16-14-38(15-17-39)32(42)30(40)27-21-36(4)28-20-29(44-5)26(19-25(27)28)31(41)37-12-10-23(11-13-37)18-22-6-8-24(35)9-7-22/h6-9,19-21,23H,10-18H2,1-5H3
InChIKeyPWPKDJAWRQRLEG-UHFFFAOYSA-N
XLogP4.68
TPSA101.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.72
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-N-methyl-1H-indole-7-carboxamide
CID 507967
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carboxamide
CID 507980
Scio-323
CID 10288822
1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506225
2-(5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10310740
4-(3-Acetylindol-1-yl)-2-methoxybenzamide
CID 16066441
2-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 44426974
((2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl)(6-methoxy-1H-indol-5-yl)methanone
CID 10091017
(4-Benzyl-piperazin-1-yl)-(6-methoxy-1H-indol-5-yl)-methanone
CID 25124305
2-Acetyl-N-(3,4-difluorobenzyl)-6-isopropoxy-1-(pyridin-2-ylmethyl)-1H-indole-3-carboxamide
CID 59762348
N-(3,4-Difluorobenzyl)-2-isopropyl-1-(pyridin-2-ylmethyl)-6-(pyridin-2-yloxy)-1H-indole-3-carboxamide
CID 59762396
N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
CID 59762421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate (CID 10218805) is tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)cn2C.
What is the InChIKey of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is PWPKDJAWRQRLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN4O6/c1-34(2,3)45-33(43)39-16-14-38(15-17-39)32(42)30(40)27-21-36(4)28-20-29(44-5)26(19-25(27)28)31(41)37-12-10-23(11-13-37)18-22-6-8-24(35)9-7-22/h6-9,19-21,23H,10-18H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 620.72 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 10218805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).