1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone

C25H33ClN2O — CID 166932992

IUPAC1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone
SMILESC/C=C(\CC1CCCCC1)N1CCC[C@H]1Cn1cc(C(C)=O)c2cccc(Cl)c21
InChIInChI=1S/C25H33ClN2O/c1-3-20(15-19-9-5-4-6-10-19)28-14-8-11-21(28)16-27-17-23(18(2)29)22-12-7-13-24(26)25(22)27/h3,7,12-13,17,19,21H,4-6,8-11,14-16H2,1-2H3/b20-3+/t21-/m0/s1
InChIKeyHGQBGRXGXOXDPF-VITBPRHVSA-N
MW413.01 g/mol
LogP6.84
Rot. Bonds6

About 1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone

1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone (PubChem CID 166932992) has the molecular formula C25H33ClN2O and a molecular weight of 413.01 g/mol. Its IUPAC name is 1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone
PubChem CID166932992
Molecular FormulaC25H33ClN2O
Molecular Weight413.01 g/mol
Exact Mass412.23
IUPAC Name1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone
SMILESC/C=C(\CC1CCCCC1)N1CCC[C@H]1Cn1cc(C(C)=O)c2cccc(Cl)c21
InChIInChI=1S/C25H33ClN2O/c1-3-20(15-19-9-5-4-6-10-19)28-14-8-11-21(28)16-27-17-23(18(2)29)22-12-7-13-24(26)25(22)27/h3,7,12-13,17,19,21H,4-6,8-11,14-16H2,1-2H3/b20-3+/t21-/m0/s1
InChIKeyHGQBGRXGXOXDPF-VITBPRHVSA-N
XLogP6.84
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.01
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone?
The IUPAC name of 1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone (CID 166932992) is 1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone is C/C=C(\CC1CCCCC1)N1CCC[C@H]1Cn1cc(C(C)=O)c2cccc(Cl)c21.
What is the InChIKey of 1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone?
The InChIKey is HGQBGRXGXOXDPF-VITBPRHVSA-N. The full InChI is InChI=1S/C25H33ClN2O/c1-3-20(15-19-9-5-4-6-10-19)28-14-8-11-21(28)16-27-17-23(18(2)29)22-12-7-13-24(26)25(22)27/h3,7,12-13,17,19,21H,4-6,8-11,14-16H2,1-2H3/b20-3+/t21-/m0/s1.
What are the key properties of 1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone?
1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone has a molecular weight of 413.01 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-1-[[(2S)-1-[(E)-1-cyclohexylbut-2-en-2-yl]pyrrolidin-2-yl]methyl]indol-3-yl]ethanone is sourced from PubChem (CID 166932992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).