trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine

C24H28BrN3 — CID 66877080

IUPACtrans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine
SMILESCc1ccc2c(c1)nc(C)n2[C@H]1CC[C@H](NC[C@H]2Cc3ccc(Br)cc3C2)C1
InChIInChI=1S/C24H28BrN3/c1-15-3-8-24-23(9-15)27-16(2)28(24)22-7-6-21(13-22)26-14-17-10-18-4-5-20(25)12-19(18)11-17/h3-5,8-9,12,17,21-22,26H,6-7,10-11,13-14H2,1-2H3/t17-,21-,22-/m0/s1
InChIKeyNCGVYISELWIBPB-HSQYWUDLSA-N
MW438.41 g/mol
LogP5.51
Rot. Bonds4

About trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine

trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine (PubChem CID 66877080) has the molecular formula C24H28BrN3 and a molecular weight of 438.41 g/mol. Its IUPAC name is trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine
PubChem CID66877080
Molecular FormulaC24H28BrN3
Molecular Weight438.41 g/mol
Exact Mass437.15
IUPAC Nametrans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine
SMILESCc1ccc2c(c1)nc(C)n2[C@H]1CC[C@H](NC[C@H]2Cc3ccc(Br)cc3C2)C1
InChIInChI=1S/C24H28BrN3/c1-15-3-8-24-23(9-15)27-16(2)28(24)22-7-6-21(13-22)26-14-17-10-18-4-5-20(25)12-19(18)11-17/h3-5,8-9,12,17,21-22,26H,6-7,10-11,13-14H2,1-2H3/t17-,21-,22-/m0/s1
InChIKeyNCGVYISELWIBPB-HSQYWUDLSA-N
XLogP5.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine?
The IUPAC name of trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine (CID 66877080) is trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine.
What is the SMILES notation for trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine?
The canonical SMILES for trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine is Cc1ccc2c(c1)nc(C)n2[C@H]1CC[C@H](NC[C@H]2Cc3ccc(Br)cc3C2)C1.
What is the InChIKey of trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine?
The InChIKey is NCGVYISELWIBPB-HSQYWUDLSA-N. The full InChI is InChI=1S/C24H28BrN3/c1-15-3-8-24-23(9-15)27-16(2)28(24)22-7-6-21(13-22)26-14-17-10-18-4-5-20(25)12-19(18)11-17/h3-5,8-9,12,17,21-22,26H,6-7,10-11,13-14H2,1-2H3/t17-,21-,22-/m0/s1.
What are the key properties of trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine?
trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine has a molecular weight of 438.41 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-3-(2,5-dimethylbenzimidazol-1-yl)cyclopentan-1-amine is sourced from PubChem (CID 66877080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).