1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile

C20H16ClN3 — CID 159022051

IUPAC1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile
SMILESCC(C)c1c(C#N)c2cc3c(cc2n1-c1cccc(Cl)c1)C=NC3
InChIInChI=1S/C20H16ClN3/c1-12(2)20-18(9-22)17-6-13-10-23-11-14(13)7-19(17)24(20)16-5-3-4-15(21)8-16/h3-8,11-12H,10H2,1-2H3
InChIKeyOOWKLBKRYYYSKE-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.21
Rot. Bonds2

About 1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile

1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile (PubChem CID 159022051) has the molecular formula C20H16ClN3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile
PubChem CID159022051
Molecular FormulaC20H16ClN3
Molecular Weight333.82 g/mol
Exact Mass333.10
IUPAC Name1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile
SMILESCC(C)c1c(C#N)c2cc3c(cc2n1-c1cccc(Cl)c1)C=NC3
InChIInChI=1S/C20H16ClN3/c1-12(2)20-18(9-22)17-6-13-10-23-11-14(13)7-19(17)24(20)16-5-3-4-15(21)8-16/h3-8,11-12H,10H2,1-2H3
InChIKeyOOWKLBKRYYYSKE-UHFFFAOYSA-N
XLogP5.21
TPSA41.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile?
The IUPAC name of 1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile (CID 159022051) is 1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile.
What is the SMILES notation for 1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile?
The canonical SMILES for 1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile is CC(C)c1c(C#N)c2cc3c(cc2n1-c1cccc(Cl)c1)C=NC3.
What is the InChIKey of 1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile?
The InChIKey is OOWKLBKRYYYSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3/c1-12(2)20-18(9-22)17-6-13-10-23-11-14(13)7-19(17)24(20)16-5-3-4-15(21)8-16/h3-8,11-12H,10H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile?
1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile has a molecular weight of 333.82 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole-3-carbonitrile is sourced from PubChem (CID 159022051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).