(1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline

C75H59F9N6O6S3 — CID 146368593

IUPAC(1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CC(c2cccc3c([C@@H]4c5cccc(-c6cccc7c([C@H]8c9ccccc9CCN8S(=O)(=O)Cc8ccccc8C(F)(F)F)c[nH]c67)c5CCN4S(=O)(=O)Cc4ccccc4C(F)(F)F)c[nH]c23)c2ccccc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C75H59F9N6O6S3/c76-73(77,78)49-19-11-15-45(37-49)42-97(91,92)90-41-64(52-21-5-6-23-59(52)72(90)61-38-85-67-32-10-7-22-54(61)67)58-28-14-27-57-63(40-87-69(57)58)71-60-29-12-24-51(53(60)34-36-89(71)99(95,96)44-48-18-3-9-31-66(48)75(82,83)84)55-25-13-26-56-62(39-86-68(55)56)70-50-20-4-1-16-46(50)33-35-88(70)98(93,94)43-47-17-2-8-30-65(47)74(79,80)81/h1-32,37-40,64,70-72,85-87H,33-36,41-44H2/t64?,70-,71+,72-/m1/s1
InChIKeyMJLPLSHNZGAYLR-LJPIROFNSA-N
MW1407.52 g/mol
LogP16.88
Rot. Bonds14

About (1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline

(1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 146368593) has the molecular formula C75H59F9N6O6S3 and a molecular weight of 1407.52 g/mol. Its IUPAC name is (1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID146368593
Molecular FormulaC75H59F9N6O6S3
Molecular Weight1407.52 g/mol
Exact Mass1406.35
IUPAC Name(1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CC(c2cccc3c([C@@H]4c5cccc(-c6cccc7c([C@H]8c9ccccc9CCN8S(=O)(=O)Cc8ccccc8C(F)(F)F)c[nH]c67)c5CCN4S(=O)(=O)Cc4ccccc4C(F)(F)F)c[nH]c23)c2ccccc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C75H59F9N6O6S3/c76-73(77,78)49-19-11-15-45(37-49)42-97(91,92)90-41-64(52-21-5-6-23-59(52)72(90)61-38-85-67-32-10-7-22-54(61)67)58-28-14-27-57-63(40-87-69(57)58)71-60-29-12-24-51(53(60)34-36-89(71)99(95,96)44-48-18-3-9-31-66(48)75(82,83)84)55-25-13-26-56-62(39-86-68(55)56)70-50-20-4-1-16-46(50)33-35-88(70)98(93,94)43-47-17-2-8-30-65(47)74(79,80)81/h1-32,37-40,64,70-72,85-87H,33-36,41-44H2/t64?,70-,71+,72-/m1/s1
InChIKeyMJLPLSHNZGAYLR-LJPIROFNSA-N
XLogP16.88
TPSA159.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001407.52
LogP ≤ 516.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline (CID 146368593) is (1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline is O=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CC(c2cccc3c([C@@H]4c5cccc(-c6cccc7c([C@H]8c9ccccc9CCN8S(=O)(=O)Cc8ccccc8C(F)(F)F)c[nH]c67)c5CCN4S(=O)(=O)Cc4ccccc4C(F)(F)F)c[nH]c23)c2ccccc2[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is MJLPLSHNZGAYLR-LJPIROFNSA-N. The full InChI is InChI=1S/C75H59F9N6O6S3/c76-73(77,78)49-19-11-15-45(37-49)42-97(91,92)90-41-64(52-21-5-6-23-59(52)72(90)61-38-85-67-32-10-7-22-54(61)67)58-28-14-27-57-63(40-87-69(57)58)71-60-29-12-24-51(53(60)34-36-89(71)99(95,96)44-48-18-3-9-31-66(48)75(82,83)84)55-25-13-26-56-62(39-86-68(55)56)70-50-20-4-1-16-46(50)33-35-88(70)98(93,94)43-47-17-2-8-30-65(47)74(79,80)81/h1-32,37-40,64,70-72,85-87H,33-36,41-44H2/t64?,70-,71+,72-/m1/s1.
What are the key properties of (1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline?
(1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 1407.52 g/mol, XLogP of 16.88, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 146368593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).