N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide

C35H46F3N4O4S+ — CID 163848919

IUPACN-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide
SMILESCC(C)N1c2cc(NS(C)(=O)=O)c(C3=C(O)C(=c4cc5c(cc4NCC(F)(F)F)=[N+](C(C)C)C(C)C5(C)C)C3=O)cc2C(C)(C)C1C
InChIInChI=1S/C35H45F3N4O4S/c1-17(2)41-19(5)33(7,8)23-12-21(25(14-27(23)41)39-16-35(36,37)38)29-31(43)30(32(29)44)22-13-24-28(15-26(22)40-47(11,45)46)42(18(3)4)20(6)34(24,9)10/h12-15,17-20H,16H2,1-11H3,(H2,39,40,43,44)/p+1
InChIKeyBRRWUIWNPSGKEV-UHFFFAOYSA-O
MW675.84 g/mol
LogP5.21
Rot. Bonds7

About N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide

N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide (PubChem CID 163848919) has the molecular formula C35H46F3N4O4S+ and a molecular weight of 675.84 g/mol. Its IUPAC name is N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide
PubChem CID163848919
Molecular FormulaC35H46F3N4O4S+
Molecular Weight675.84 g/mol
Exact Mass675.32
IUPAC NameN-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide
SMILESCC(C)N1c2cc(NS(C)(=O)=O)c(C3=C(O)C(=c4cc5c(cc4NCC(F)(F)F)=[N+](C(C)C)C(C)C5(C)C)C3=O)cc2C(C)(C)C1C
InChIInChI=1S/C35H45F3N4O4S/c1-17(2)41-19(5)33(7,8)23-12-21(25(14-27(23)41)39-16-35(36,37)38)29-31(43)30(32(29)44)22-13-24-28(15-26(22)40-47(11,45)46)42(18(3)4)20(6)34(24,9)10/h12-15,17-20H,16H2,1-11H3,(H2,39,40,43,44)/p+1
InChIKeyBRRWUIWNPSGKEV-UHFFFAOYSA-O
XLogP5.21
TPSA101.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide?
The IUPAC name of N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide (CID 163848919) is N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide?
The canonical SMILES for N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide is CC(C)N1c2cc(NS(C)(=O)=O)c(C3=C(O)C(=c4cc5c(cc4NCC(F)(F)F)=[N+](C(C)C)C(C)C5(C)C)C3=O)cc2C(C)(C)C1C.
What is the InChIKey of N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide?
The InChIKey is BRRWUIWNPSGKEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H45F3N4O4S/c1-17(2)41-19(5)33(7,8)23-12-21(25(14-27(23)41)39-16-35(36,37)38)29-31(43)30(32(29)44)22-13-24-28(15-26(22)40-47(11,45)46)42(18(3)4)20(6)34(24,9)10/h12-15,17-20H,16H2,1-11H3,(H2,39,40,43,44)/p+1.
What are the key properties of N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide?
N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide has a molecular weight of 675.84 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-hydroxy-4-oxo-3-[2,3,3-trimethyl-1-propan-2-yl-6-(2,2,2-trifluoroethylamino)-2H-indol-1-ium-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]methanesulfonamide is sourced from PubChem (CID 163848919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).