3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole

C26H21FN2S — CID 72735201

IUPAC3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole
SMILESCc1cc2c(cc1F)SCCC2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C26H21FN2S/c1-16-12-19-25(13-22(16)27)30-11-10-26(19,20-14-28-23-8-4-2-6-17(20)23)21-15-29-24-9-5-3-7-18(21)24/h2-9,12-15,28-29H,10-11H2,1H3
InChIKeyNOOKFBKDNFANPG-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.93
Rot. Bonds2

About 3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole

3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole (PubChem CID 72735201) has the molecular formula C26H21FN2S and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole
PubChem CID72735201
Molecular FormulaC26H21FN2S
Molecular Weight412.53 g/mol
Exact Mass412.14
IUPAC Name3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole
SMILESCc1cc2c(cc1F)SCCC2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C26H21FN2S/c1-16-12-19-25(13-22(16)27)30-11-10-26(19,20-14-28-23-8-4-2-6-17(20)23)21-15-29-24-9-5-3-7-18(21)24/h2-9,12-15,28-29H,10-11H2,1H3
InChIKeyNOOKFBKDNFANPG-UHFFFAOYSA-N
XLogP6.93
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole?
The IUPAC name of 3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole (CID 72735201) is 3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole.
What is the SMILES notation for 3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole?
The canonical SMILES for 3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole is Cc1cc2c(cc1F)SCCC2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole?
The InChIKey is NOOKFBKDNFANPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2S/c1-16-12-19-25(13-22(16)27)30-11-10-26(19,20-14-28-23-8-4-2-6-17(20)23)21-15-29-24-9-5-3-7-18(21)24/h2-9,12-15,28-29H,10-11H2,1H3.
What are the key properties of 3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole?
3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole has a molecular weight of 412.53 g/mol, XLogP of 6.93, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole is sourced from PubChem (CID 72735201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).