(1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline

C25H24N2O2S — CID 134294091

IUPAC(1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(CS(=O)(=O)N2CCc3ccccc3[C@H]2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H24N2O2S/c1-18-7-6-8-19(15-18)17-30(28,29)27-14-13-20-9-2-3-10-21(20)25(27)23-16-26-24-12-5-4-11-22(23)24/h2-12,15-16,25-26H,13-14,17H2,1H3/t25-/m0/s1
InChIKeyYWRHJCFBEUNRDG-VWLOTQADSA-N
MW416.55 g/mol
LogP4.95
Rot. Bonds4

About (1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline

(1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 134294091) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is (1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID134294091
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name(1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(CS(=O)(=O)N2CCc3ccccc3[C@H]2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H24N2O2S/c1-18-7-6-8-19(15-18)17-30(28,29)27-14-13-20-9-2-3-10-21(20)25(27)23-16-26-24-12-5-4-11-22(23)24/h2-12,15-16,25-26H,13-14,17H2,1H3/t25-/m0/s1
InChIKeyYWRHJCFBEUNRDG-VWLOTQADSA-N
XLogP4.95
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline (CID 134294091) is (1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline is Cc1cccc(CS(=O)(=O)N2CCc3ccccc3[C@H]2c2c[nH]c3ccccc23)c1.
What is the InChIKey of (1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is YWRHJCFBEUNRDG-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-18-7-6-8-19(15-18)17-30(28,29)27-14-13-20-9-2-3-10-21(20)25(27)23-16-26-24-12-5-4-11-22(23)24/h2-12,15-16,25-26H,13-14,17H2,1H3/t25-/m0/s1.
What are the key properties of (1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
(1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 416.55 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134294091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).