4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine

C19H18ClN3S — CID 54591987

IUPAC4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine
SMILESNC1CC=C(c2[nH]c3ncccc3c2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClN3S/c20-13-5-9-15(10-6-13)24-18-16-2-1-11-22-19(16)23-17(18)12-3-7-14(21)8-4-12/h1-3,5-6,9-11,14H,4,7-8,21H2,(H,22,23)
InChIKeyZGOZAFNQXDPRAE-UHFFFAOYSA-N
MW355.89 g/mol
LogP5.26
Rot. Bonds3

About 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine

4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine (PubChem CID 54591987) has the molecular formula C19H18ClN3S and a molecular weight of 355.89 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine
PubChem CID54591987
Molecular FormulaC19H18ClN3S
Molecular Weight355.89 g/mol
Exact Mass355.09
IUPAC Name4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine
SMILESNC1CC=C(c2[nH]c3ncccc3c2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClN3S/c20-13-5-9-15(10-6-13)24-18-16-2-1-11-22-19(16)23-17(18)12-3-7-14(21)8-4-12/h1-3,5-6,9-11,14H,4,7-8,21H2,(H,22,23)
InChIKeyZGOZAFNQXDPRAE-UHFFFAOYSA-N
XLogP5.26
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.89
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine?
The IUPAC name of 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine (CID 54591987) is 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine?
The canonical SMILES for 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine is NC1CC=C(c2[nH]c3ncccc3c2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine?
The InChIKey is ZGOZAFNQXDPRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3S/c20-13-5-9-15(10-6-13)24-18-16-2-1-11-22-19(16)23-17(18)12-3-7-14(21)8-4-12/h1-3,5-6,9-11,14H,4,7-8,21H2,(H,22,23).
What are the key properties of 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine?
4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine has a molecular weight of 355.89 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine is sourced from PubChem (CID 54591987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).