N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one

C96H98F3N11O10S — CID 159950332

IUPACN-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)CCCn3cncn3)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.COCC(C)(C)c1c(-c2ccc(C(=O)NCC(C)(O)CO)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.COCC(C)(C)c1c(-c2ccc(C(=O)NCCS(C)(=O)=O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C33H32FN5O2.C32H34FN3O4.C31H32FN3O4S/c1-33(2,19-41-3)32-31(23-8-6-22(7-9-23)30(40)5-4-14-38-21-36-20-37-38)28-15-24-17-35-18-25(24)16-29(28)39(32)27-12-10-26(34)11-13-27;1-31(2,19-40-4)29-28(20-5-7-21(8-6-20)30(38)35-17-32(3,39)18-37)26-13-22-15-34-16-23(22)14-27(26)36(29)25-11-9-24(33)10-12-25;1-31(2,19-39-3)29-28(20-5-7-21(8-6-20)30(36)34-13-14-40(4,37)38)26-15-22-17-33-18-23(22)16-27(26)35(29)25-11-9-24(32)10-12-25/h6-13,15-16,18,20-21H,4-5,14,17,19H2,1-3H3;5-14,16,37,39H,15,17-19H2,1-4H3,(H,35,38);5-12,15-16,18H,13-14,17,19H2,1-4H3,(H,34,36)
InChIKeyOCAILSGWRLUYIN-UHFFFAOYSA-N
MW1654.97 g/mol
LogP16.38
Rot. Bonds28

About N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one

N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 159950332) has the molecular formula C96H98F3N11O10S and a molecular weight of 1654.97 g/mol. Its IUPAC name is N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound NameN-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID159950332
Molecular FormulaC96H98F3N11O10S
Molecular Weight1654.97 g/mol
Exact Mass1653.72
IUPAC NameN-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)CCCn3cncn3)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.COCC(C)(C)c1c(-c2ccc(C(=O)NCC(C)(O)CO)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.COCC(C)(C)c1c(-c2ccc(C(=O)NCCS(C)(=O)=O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C33H32FN5O2.C32H34FN3O4.C31H32FN3O4S/c1-33(2,19-41-3)32-31(23-8-6-22(7-9-23)30(40)5-4-14-38-21-36-20-37-38)28-15-24-17-35-18-25(24)16-29(28)39(32)27-12-10-26(34)11-13-27;1-31(2,19-40-4)29-28(20-5-7-21(8-6-20)30(38)35-17-32(3,39)18-37)26-13-22-15-34-16-23(22)14-27(26)36(29)25-11-9-24(33)10-12-25;1-31(2,19-39-3)29-28(20-5-7-21(8-6-20)30(36)34-13-14-40(4,37)38)26-15-22-17-33-18-23(22)16-27(26)35(29)25-11-9-24(32)10-12-25/h6-13,15-16,18,20-21H,4-5,14,17,19H2,1-3H3;5-14,16,37,39H,15,17-19H2,1-4H3,(H,35,38);5-12,15-16,18H,13-14,17,19H2,1-4H3,(H,34,36)
InChIKeyOCAILSGWRLUYIN-UHFFFAOYSA-N
XLogP16.38
TPSA260.14 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001654.97
LogP ≤ 516.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 159950332) is N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one is COCC(C)(C)c1c(-c2ccc(C(=O)CCCn3cncn3)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.COCC(C)(C)c1c(-c2ccc(C(=O)NCC(C)(O)CO)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.COCC(C)(C)c1c(-c2ccc(C(=O)NCCS(C)(=O)=O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.
What is the InChIKey of N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is OCAILSGWRLUYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O2.C32H34FN3O4.C31H32FN3O4S/c1-33(2,19-41-3)32-31(23-8-6-22(7-9-23)30(40)5-4-14-38-21-36-20-37-38)28-15-24-17-35-18-25(24)16-29(28)39(32)27-12-10-26(34)11-13-27;1-31(2,19-40-4)29-28(20-5-7-21(8-6-20)30(38)35-17-32(3,39)18-37)26-13-22-15-34-16-23(22)14-27(26)36(29)25-11-9-24(33)10-12-25;1-31(2,19-39-3)29-28(20-5-7-21(8-6-20)30(36)34-13-14-40(4,37)38)26-15-22-17-33-18-23(22)16-27(26)35(29)25-11-9-24(32)10-12-25/h6-13,15-16,18,20-21H,4-5,14,17,19H2,1-3H3;5-14,16,37,39H,15,17-19H2,1-4H3,(H,35,38);5-12,15-16,18H,13-14,17,19H2,1-4H3,(H,34,36).
What are the key properties of N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one?
N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 1654.97 g/mol, XLogP of 16.38, 28 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxy-2-methylpropyl)-4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzamide;4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-(2-methylsulfonylethyl)benzamide;1-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 159950332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).