10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

C34H23FN4S — CID 140955421

IUPAC10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESCn1ccnc1-c1cccc(C(F)c2ccc3c4ccc5sc6ccccc6c5c4n(-c4ccccn4)c3c2)c1
InChIInChI=1S/C34H23FN4S/c1-38-18-17-37-34(38)23-8-6-7-21(19-23)32(35)22-12-13-24-25-14-15-29-31(26-9-2-3-10-28(26)40-29)33(25)39(27(24)20-22)30-11-4-5-16-36-30/h2-20,32H,1H3
InChIKeyVLJAEJRNFNFXDI-UHFFFAOYSA-N
MW538.65 g/mol
LogP9.01
Rot. Bonds4

About 10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 140955421) has the molecular formula C34H23FN4S and a molecular weight of 538.65 g/mol. Its IUPAC name is 10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
PubChem CID140955421
Molecular FormulaC34H23FN4S
Molecular Weight538.65 g/mol
Exact Mass538.16
IUPAC Name10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESCn1ccnc1-c1cccc(C(F)c2ccc3c4ccc5sc6ccccc6c5c4n(-c4ccccn4)c3c2)c1
InChIInChI=1S/C34H23FN4S/c1-38-18-17-37-34(38)23-8-6-7-21(19-23)32(35)22-12-13-24-25-14-15-29-31(26-9-2-3-10-28(26)40-29)33(25)39(27(24)20-22)30-11-4-5-16-36-30/h2-20,32H,1H3
InChIKeyVLJAEJRNFNFXDI-UHFFFAOYSA-N
XLogP9.01
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (CID 140955421) is 10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is Cn1ccnc1-c1cccc(C(F)c2ccc3c4ccc5sc6ccccc6c5c4n(-c4ccccn4)c3c2)c1.
What is the InChIKey of 10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is VLJAEJRNFNFXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23FN4S/c1-38-18-17-37-34(38)23-8-6-7-21(19-23)32(35)22-12-13-24-25-14-15-29-31(26-9-2-3-10-28(26)40-29)33(25)39(27(24)20-22)30-11-4-5-16-36-30/h2-20,32H,1H3.
What are the key properties of 10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 538.65 g/mol, XLogP of 9.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[fluoro-[3-(1-methylimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 140955421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).