tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole

C43H46F2N4O2 — CID 162134435

IUPACtert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)C1.Fc1cccc(Cn2cc(C3CCNC3)c3ccccc32)c1
InChIInChI=1S/C24H27FN2O2.C19H19FN2/c1-24(2,3)29-23(28)26-12-11-18(15-26)21-16-27(22-10-5-4-9-20(21)22)14-17-7-6-8-19(25)13-17;20-16-5-3-4-14(10-16)12-22-13-18(15-8-9-21-11-15)17-6-1-2-7-19(17)22/h4-10,13,16,18H,11-12,14-15H2,1-3H3;1-7,10,13,15,21H,8-9,11-12H2
InChIKeyZJBVNMSGEHIBQB-UHFFFAOYSA-N
MW688.86 g/mol
LogP9.46
Rot. Bonds6

About tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole

tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole (PubChem CID 162134435) has the molecular formula C43H46F2N4O2 and a molecular weight of 688.86 g/mol. Its IUPAC name is tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole.

Molecular Properties

Compound Nametert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole
PubChem CID162134435
Molecular FormulaC43H46F2N4O2
Molecular Weight688.86 g/mol
Exact Mass688.36
IUPAC Nametert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)C1.Fc1cccc(Cn2cc(C3CCNC3)c3ccccc32)c1
InChIInChI=1S/C24H27FN2O2.C19H19FN2/c1-24(2,3)29-23(28)26-12-11-18(15-26)21-16-27(22-10-5-4-9-20(21)22)14-17-7-6-8-19(25)13-17;20-16-5-3-4-14(10-16)12-22-13-18(15-8-9-21-11-15)17-6-1-2-7-19(17)22/h4-10,13,16,18H,11-12,14-15H2,1-3H3;1-7,10,13,15,21H,8-9,11-12H2
InChIKeyZJBVNMSGEHIBQB-UHFFFAOYSA-N
XLogP9.46
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-8-(2-(5-fluoro-1H-indol-3-yl)ethyl)-1-oxa-3,8-diazaspiro(4.5)decan-2-one
CID 9887650
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10025437
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(1-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10093650
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10251624
3-[(2,4-difluorophenyl)methyl]-8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10321179
3-benzhydryl-8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10390570
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10477484
3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
CID 127035573
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tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate
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CID 101878835
ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole?
The IUPAC name of tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole (CID 162134435) is tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole.
What is the SMILES notation for tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole?
The canonical SMILES for tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole is CC(C)(C)OC(=O)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)C1.Fc1cccc(Cn2cc(C3CCNC3)c3ccccc32)c1.
What is the InChIKey of tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole?
The InChIKey is ZJBVNMSGEHIBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2.C19H19FN2/c1-24(2,3)29-23(28)26-12-11-18(15-26)21-16-27(22-10-5-4-9-20(21)22)14-17-7-6-8-19(25)13-17;20-16-5-3-4-14(10-16)12-22-13-18(15-8-9-21-11-15)17-6-1-2-7-19(17)22/h4-10,13,16,18H,11-12,14-15H2,1-3H3;1-7,10,13,15,21H,8-9,11-12H2.
What are the key properties of tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole?
tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole has a molecular weight of 688.86 g/mol, XLogP of 9.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole is sourced from PubChem (CID 162134435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).