(1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol

C27H25NOS — CID 42612403

IUPAC(1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol
SMILESCC1(C)C=C(C(O)c2cc3ccccc3n2Cc2ccccc2)c2ccccc2S1
InChIInChI=1S/C27H25NOS/c1-27(2)17-22(21-13-7-9-15-25(21)30-27)26(29)24-16-20-12-6-8-14-23(20)28(24)18-19-10-4-3-5-11-19/h3-17,26,29H,18H2,1-2H3
InChIKeyOVZYIBIVSHMQEV-UHFFFAOYSA-N
MW411.57 g/mol
LogP6.69
Rot. Bonds4

About (1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol

(1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol (PubChem CID 42612403) has the molecular formula C27H25NOS and a molecular weight of 411.57 g/mol. Its IUPAC name is (1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol.

Molecular Properties

Compound Name(1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol
PubChem CID42612403
Molecular FormulaC27H25NOS
Molecular Weight411.57 g/mol
Exact Mass411.17
IUPAC Name(1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol
SMILESCC1(C)C=C(C(O)c2cc3ccccc3n2Cc2ccccc2)c2ccccc2S1
InChIInChI=1S/C27H25NOS/c1-27(2)17-22(21-13-7-9-15-25(21)30-27)26(29)24-16-20-12-6-8-14-23(20)28(24)18-19-10-4-3-5-11-19/h3-17,26,29H,18H2,1-2H3
InChIKeyOVZYIBIVSHMQEV-UHFFFAOYSA-N
XLogP6.69
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol?
The IUPAC name of (1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol (CID 42612403) is (1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol.
What is the SMILES notation for (1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol?
The canonical SMILES for (1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol is CC1(C)C=C(C(O)c2cc3ccccc3n2Cc2ccccc2)c2ccccc2S1.
What is the InChIKey of (1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol?
The InChIKey is OVZYIBIVSHMQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NOS/c1-27(2)17-22(21-13-7-9-15-25(21)30-27)26(29)24-16-20-12-6-8-14-23(20)28(24)18-19-10-4-3-5-11-19/h3-17,26,29H,18H2,1-2H3.
What are the key properties of (1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol?
(1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol has a molecular weight of 411.57 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylindol-2-yl)-(2,2-dimethylthiochromen-4-yl)methanol is sourced from PubChem (CID 42612403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).