3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole

C26H22N2S — CID 72735024

IUPAC3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole
SMILESCc1cccc2c1SCCC2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C26H22N2S/c1-17-7-6-10-20-25(17)29-14-13-26(20,21-15-27-23-11-4-2-8-18(21)23)22-16-28-24-12-5-3-9-19(22)24/h2-12,15-16,27-28H,13-14H2,1H3
InChIKeyRXLKBKDNTXZMQA-UHFFFAOYSA-N
MW394.54 g/mol
LogP6.79
Rot. Bonds2

About 3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole

3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole (PubChem CID 72735024) has the molecular formula C26H22N2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole
PubChem CID72735024
Molecular FormulaC26H22N2S
Molecular Weight394.54 g/mol
Exact Mass394.15
IUPAC Name3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole
SMILESCc1cccc2c1SCCC2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C26H22N2S/c1-17-7-6-10-20-25(17)29-14-13-26(20,21-15-27-23-11-4-2-8-18(21)23)22-16-28-24-12-5-3-9-19(22)24/h2-12,15-16,27-28H,13-14H2,1H3
InChIKeyRXLKBKDNTXZMQA-UHFFFAOYSA-N
XLogP6.79
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole?
The IUPAC name of 3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole (CID 72735024) is 3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole.
What is the SMILES notation for 3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole?
The canonical SMILES for 3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole is Cc1cccc2c1SCCC2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole?
The InChIKey is RXLKBKDNTXZMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2S/c1-17-7-6-10-20-25(17)29-14-13-26(20,21-15-27-23-11-4-2-8-18(21)23)22-16-28-24-12-5-3-9-19(22)24/h2-12,15-16,27-28H,13-14H2,1H3.
What are the key properties of 3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole?
3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole has a molecular weight of 394.54 g/mol, XLogP of 6.79, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole is sourced from PubChem (CID 72735024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).