tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate

C43H48FN5O4 — CID 175250829

IUPACtert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(F)cc1C(NC(=O)c1cccc(-c2ccc(N3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2)c1)c1cc2ccccc2[nH]1
InChIInChI=1S/C43H48FN5O4/c1-43(2,3)53-42(51)49-24-22-48(23-25-49)35-18-20-47(21-19-35)34-15-12-29(13-16-34)30-9-7-10-32(26-30)41(50)46-40(36-28-33(44)14-17-39(36)52-4)38-27-31-8-5-6-11-37(31)45-38/h5-17,26-28,35,40,45H,18-25H2,1-4H3,(H,46,50)
InChIKeyXHWMSOPPVDEBLS-UHFFFAOYSA-N
MW717.89 g/mol
LogP8.02
Rot. Bonds8

About tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 175250829) has the molecular formula C43H48FN5O4 and a molecular weight of 717.89 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID175250829
Molecular FormulaC43H48FN5O4
Molecular Weight717.89 g/mol
Exact Mass717.37
IUPAC Nametert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(F)cc1C(NC(=O)c1cccc(-c2ccc(N3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2)c1)c1cc2ccccc2[nH]1
InChIInChI=1S/C43H48FN5O4/c1-43(2,3)53-42(51)49-24-22-48(23-25-49)35-18-20-47(21-19-35)34-15-12-29(13-16-34)30-9-7-10-32(26-30)41(50)46-40(36-28-33(44)14-17-39(36)52-4)38-27-31-8-5-6-11-37(31)45-38/h5-17,26-28,35,40,45H,18-25H2,1-4H3,(H,46,50)
InChIKeyXHWMSOPPVDEBLS-UHFFFAOYSA-N
XLogP8.02
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.89
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate
CID 156901085
[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl] trifluoromethanesulfonate
CID 156742758
tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 166135133
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
CID 166135137
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide
CID 174228039
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl 4-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxylate
CID 53396572
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 146381045
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107093000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate (CID 175250829) is tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate is COc1ccc(F)cc1C(NC(=O)c1cccc(-c2ccc(N3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2)c1)c1cc2ccccc2[nH]1.
What is the InChIKey of tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is XHWMSOPPVDEBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48FN5O4/c1-43(2,3)53-42(51)49-24-22-48(23-25-49)35-18-20-47(21-19-35)34-15-12-29(13-16-34)30-9-7-10-32(26-30)41(50)46-40(36-28-33(44)14-17-39(36)52-4)38-27-31-8-5-6-11-37(31)45-38/h5-17,26-28,35,40,45H,18-25H2,1-4H3,(H,46,50).
What are the key properties of tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 717.89 g/mol, XLogP of 8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175250829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).