6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole

C20H20FN3S — CID 141054389

IUPAC6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole
SMILESFc1ccc2c3c(c(-c4ccc[nH]4)cc(SC[C@@H]4CCCN4)c13)CN2
InChIInChI=1S/C20H20FN3S/c21-15-5-6-17-19-14(10-24-17)13(16-4-2-8-23-16)9-18(20(15)19)25-11-12-3-1-7-22-12/h2,4-6,8-9,12,22-24H,1,3,7,10-11H2/t12-/m0/s1
InChIKeyNIDUPZFIPJWYLL-LBPRGKRZSA-N
MW353.47 g/mol
LogP4.74
Rot. Bonds4

About 6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole

6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole (PubChem CID 141054389) has the molecular formula C20H20FN3S and a molecular weight of 353.47 g/mol. Its IUPAC name is 6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole.

Molecular Properties

Compound Name6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole
PubChem CID141054389
Molecular FormulaC20H20FN3S
Molecular Weight353.47 g/mol
Exact Mass353.14
IUPAC Name6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole
SMILESFc1ccc2c3c(c(-c4ccc[nH]4)cc(SC[C@@H]4CCCN4)c13)CN2
InChIInChI=1S/C20H20FN3S/c21-15-5-6-17-19-14(10-24-17)13(16-4-2-8-23-16)9-18(20(15)19)25-11-12-3-1-7-22-12/h2,4-6,8-9,12,22-24H,1,3,7,10-11H2/t12-/m0/s1
InChIKeyNIDUPZFIPJWYLL-LBPRGKRZSA-N
XLogP4.74
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole?
The IUPAC name of 6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole (CID 141054389) is 6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole.
What is the SMILES notation for 6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole?
The canonical SMILES for 6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole is Fc1ccc2c3c(c(-c4ccc[nH]4)cc(SC[C@@H]4CCCN4)c13)CN2.
What is the InChIKey of 6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole?
The InChIKey is NIDUPZFIPJWYLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20FN3S/c21-15-5-6-17-19-14(10-24-17)13(16-4-2-8-23-16)9-18(20(15)19)25-11-12-3-1-7-22-12/h2,4-6,8-9,12,22-24H,1,3,7,10-11H2/t12-/m0/s1.
What are the key properties of 6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole?
6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole has a molecular weight of 353.47 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-3-(1H-pyrrol-2-yl)-1,2-dihydrobenzo[cd]indole is sourced from PubChem (CID 141054389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).