tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate

C31H31BrN2O2 — CID 158051156

IUPACtert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(Br)ccc3-4)cc2C1
InChIInChI=1S/C31H31BrN2O2/c1-31(2,3)36-30(35)34-14-4-5-29(34)28-18-23-16-20(9-13-27(23)33-28)19-8-11-25-21(15-19)6-7-22-17-24(32)10-12-26(22)25/h8-13,15-17,29H,4-7,14,18H2,1-3H3/t29-/m0/s1
InChIKeyRHMGMFKFJVMHEB-LJAQVGFWSA-N
MW543.51 g/mol
LogP7.91
Rot. Bonds2

About tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158051156) has the molecular formula C31H31BrN2O2 and a molecular weight of 543.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
PubChem CID158051156
Molecular FormulaC31H31BrN2O2
Molecular Weight543.51 g/mol
Exact Mass542.16
IUPAC Nametert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(Br)ccc3-4)cc2C1
InChIInChI=1S/C31H31BrN2O2/c1-31(2,3)36-30(35)34-14-4-5-29(34)28-18-23-16-20(9-13-27(23)33-28)19-8-11-25-21(15-19)6-7-22-17-24(32)10-12-26(22)25/h8-13,15-17,29H,4-7,14,18H2,1-3H3/t29-/m0/s1
InChIKeyRHMGMFKFJVMHEB-LJAQVGFWSA-N
XLogP7.91
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 152871818
tert-butyl (2S)-2-(7-bromo-6-fluoro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 161976931
[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
CID 58498797
[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
CID 58498813
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498908
tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498980
tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate
CID 123439689
tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
CID 123805477
tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate
CID 135997994
tert-butyl N-[(3E)-1-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate
CID 136076639
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;2,6-dibromonaphthalene;sulfane
CID 158605532
tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane
CID 158739017

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate (CID 158051156) is tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(Br)ccc3-4)cc2C1.
What is the InChIKey of tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is RHMGMFKFJVMHEB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31BrN2O2/c1-31(2,3)36-30(35)34-14-4-5-29(34)28-18-23-16-20(9-13-27(23)33-28)19-8-11-25-21(15-19)6-7-22-17-24(32)10-12-26(22)25/h8-13,15-17,29H,4-7,14,18H2,1-3H3/t29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 543.51 g/mol, XLogP of 7.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158051156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).