(1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline

C29H31FN2O5S — CID 139399271

IUPAC(1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCCOc1cc2c(cc1OC)CCN(S(=O)(=O)c1cccc(F)c1)[C@H]2CCc1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C29H31FN2O5S/c1-4-37-29-17-25-19(14-28(29)36-3)12-13-32(38(33,34)23-7-5-6-21(30)15-23)27(25)11-8-20-18-31-26-10-9-22(35-2)16-24(20)26/h5-7,9-10,14-18,27,31H,4,8,11-13H2,1-3H3/t27-/m0/s1
InChIKeyFBRFJCAUYHGXEB-MHZLTWQESA-N
MW538.64 g/mol
LogP5.64
Rot. Bonds9

About (1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline

(1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 139399271) has the molecular formula C29H31FN2O5S and a molecular weight of 538.64 g/mol. Its IUPAC name is (1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID139399271
Molecular FormulaC29H31FN2O5S
Molecular Weight538.64 g/mol
Exact Mass538.19
IUPAC Name(1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCCOc1cc2c(cc1OC)CCN(S(=O)(=O)c1cccc(F)c1)[C@H]2CCc1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C29H31FN2O5S/c1-4-37-29-17-25-19(14-28(29)36-3)12-13-32(38(33,34)23-7-5-6-21(30)15-23)27(25)11-8-20-18-31-26-10-9-22(35-2)16-24(20)26/h5-7,9-10,14-18,27,31H,4,8,11-13H2,1-3H3/t27-/m0/s1
InChIKeyFBRFJCAUYHGXEB-MHZLTWQESA-N
XLogP5.64
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline (CID 139399271) is (1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline is CCOc1cc2c(cc1OC)CCN(S(=O)(=O)c1cccc(F)c1)[C@H]2CCc1c[nH]c2ccc(OC)cc12.
What is the InChIKey of (1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FBRFJCAUYHGXEB-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31FN2O5S/c1-4-37-29-17-25-19(14-28(29)36-3)12-13-32(38(33,34)23-7-5-6-21(30)15-23)27(25)11-8-20-18-31-26-10-9-22(35-2)16-24(20)26/h5-7,9-10,14-18,27,31H,4,8,11-13H2,1-3H3/t27-/m0/s1.
What are the key properties of (1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline?
(1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 538.64 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139399271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).