(2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C22H25BrN2O — CID 157452907

IUPAC(2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)[C@H](C)C(=O)N1CCC[C@H]1C1=Nc2ccc3cc(Br)ccc3c2C1
InChIInChI=1S/C22H25BrN2O/c1-13(2)14(3)22(26)25-10-4-5-21(25)20-12-18-17-8-7-16(23)11-15(17)6-9-19(18)24-20/h6-9,11,13-14,21H,4-5,10,12H2,1-3H3/t14-,21-/m0/s1
InChIKeyMKJHGXXGMMTPKO-QKKBWIMNSA-N
MW413.36 g/mol
LogP5.51
Rot. Bonds3

About (2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

(2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 157452907) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
PubChem CID157452907
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name(2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)[C@H](C)C(=O)N1CCC[C@H]1C1=Nc2ccc3cc(Br)ccc3c2C1
InChIInChI=1S/C22H25BrN2O/c1-13(2)14(3)22(26)25-10-4-5-21(25)20-12-18-17-8-7-16(23)11-15(17)6-9-19(18)24-20/h6-9,11,13-14,21H,4-5,10,12H2,1-3H3/t14-,21-/m0/s1
InChIKeyMKJHGXXGMMTPKO-QKKBWIMNSA-N
XLogP5.51
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2S)-2-(7-bromo-6-fluoro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 161976931
methyl N-[(2S)-1-[(2S)-2-(7-bromo-6-fluoro-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 161976933
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 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
CID 123805477
8-Bromo-3-(1-methylpyrrolidin-2-yl)-1,2-dihydrobenzo[f]quinoline
CID 123979808
8-bromo-3-[(2S)-1-methylpyrrolidin-2-yl]-1,2-dihydrobenzo[f]quinoline
CID 144249765
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
tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 157380269
tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 157452906
(2S)-1-[(2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 157740353
tert-butyl (2S,4R)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 157770333

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 157452907) is (2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is CC(C)[C@H](C)C(=O)N1CCC[C@H]1C1=Nc2ccc3cc(Br)ccc3c2C1.
What is the InChIKey of (2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The InChIKey is MKJHGXXGMMTPKO-QKKBWIMNSA-N. The full InChI is InChI=1S/C22H25BrN2O/c1-13(2)14(3)22(26)25-10-4-5-21(25)20-12-18-17-8-7-16(23)11-15(17)6-9-19(18)24-20/h6-9,11,13-14,21H,4-5,10,12H2,1-3H3/t14-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
(2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 413.36 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 157452907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).