1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide

C65H77F9I2N10O13S2 — CID 167557466

IUPAC1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide
SMILESC#CCNc1ccc(S(N)(=O)=O)cc1OC.COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC(CCO)CCO)cccc2n1CC(F)(F)F.Nc1cccc2c1cc(I)n2CC(F)(F)F.O=C(CCO)CCO.OCCC(CCO)Nc1cccc2c1cc(I)n2CC(F)(F)F
InChIInChI=1S/C25H29F3N4O5S.C15H18F3IN2O2.C10H8F3IN2.C10H12N2O3S.C5H10O3/c1-37-24-15-19(38(29,35)36)7-8-22(24)30-11-3-4-18-14-20-21(31-17(9-12-33)10-13-34)5-2-6-23(20)32(18)16-25(26,27)28;16-15(17,18)9-21-13-3-1-2-12(11(13)8-14(21)19)20-10(4-6-22)5-7-23;11-10(12,13)5-16-8-3-1-2-7(15)6(8)4-9(16)14;1-3-6-12-9-5-4-8(16(11,13)14)7-10(9)15-2;6-3-1-5(8)2-4-7/h2,5-8,14-15,17,30-31,33-34H,9-13,16H2,1H3,(H2,29,35,36);1-3,8,10,20,22-23H,4-7,9H2;1-4H,5,15H2;1,4-5,7,12H,6H2,2H3,(H2,11,13,14);6-7H,1-4H2
InChIKeyDESSCSGVYWXKBB-UHFFFAOYSA-N
MW1695.31 g/mol
LogP9.32
Rot. Bonds27

About 1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide

1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide (PubChem CID 167557466) has the molecular formula C65H77F9I2N10O13S2 and a molecular weight of 1695.31 g/mol. Its IUPAC name is 1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide.

Molecular Properties

Compound Name1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide
PubChem CID167557466
Molecular FormulaC65H77F9I2N10O13S2
Molecular Weight1695.31 g/mol
Exact Mass1694.31
IUPAC Name1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide
SMILESC#CCNc1ccc(S(N)(=O)=O)cc1OC.COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC(CCO)CCO)cccc2n1CC(F)(F)F.Nc1cccc2c1cc(I)n2CC(F)(F)F.O=C(CCO)CCO.OCCC(CCO)Nc1cccc2c1cc(I)n2CC(F)(F)F
InChIInChI=1S/C25H29F3N4O5S.C15H18F3IN2O2.C10H8F3IN2.C10H12N2O3S.C5H10O3/c1-37-24-15-19(38(29,35)36)7-8-22(24)30-11-3-4-18-14-20-21(31-17(9-12-33)10-13-34)5-2-6-23(20)32(18)16-25(26,27)28;16-15(17,18)9-21-13-3-1-2-12(11(13)8-14(21)19)20-10(4-6-22)5-7-23;11-10(12,13)5-16-8-3-1-2-7(15)6(8)4-9(16)14;1-3-6-12-9-5-4-8(16(11,13)14)7-10(9)15-2;6-3-1-5(8)2-4-7/h2,5-8,14-15,17,30-31,33-34H,9-13,16H2,1H3,(H2,29,35,36);1-3,8,10,20,22-23H,4-7,9H2;1-4H,5,15H2;1,4-5,7,12H,6H2,2H3,(H2,11,13,14);6-7H,1-4H2
InChIKeyDESSCSGVYWXKBB-UHFFFAOYSA-N
XLogP9.32
TPSA366.16 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001695.31
LogP ≤ 59.32
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide?
The IUPAC name of 1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide (CID 167557466) is 1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide.
What is the SMILES notation for 1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide?
The canonical SMILES for 1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide is C#CCNc1ccc(S(N)(=O)=O)cc1OC.COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC(CCO)CCO)cccc2n1CC(F)(F)F.Nc1cccc2c1cc(I)n2CC(F)(F)F.O=C(CCO)CCO.OCCC(CCO)Nc1cccc2c1cc(I)n2CC(F)(F)F.
What is the InChIKey of 1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide?
The InChIKey is DESSCSGVYWXKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O5S.C15H18F3IN2O2.C10H8F3IN2.C10H12N2O3S.C5H10O3/c1-37-24-15-19(38(29,35)36)7-8-22(24)30-11-3-4-18-14-20-21(31-17(9-12-33)10-13-34)5-2-6-23(20)32(18)16-25(26,27)28;16-15(17,18)9-21-13-3-1-2-12(11(13)8-14(21)19)20-10(4-6-22)5-7-23;11-10(12,13)5-16-8-3-1-2-7(15)6(8)4-9(16)14;1-3-6-12-9-5-4-8(16(11,13)14)7-10(9)15-2;6-3-1-5(8)2-4-7/h2,5-8,14-15,17,30-31,33-34H,9-13,16H2,1H3,(H2,29,35,36);1-3,8,10,20,22-23H,4-7,9H2;1-4H,5,15H2;1,4-5,7,12H,6H2,2H3,(H2,11,13,14);6-7H,1-4H2.
What are the key properties of 1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide?
1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide has a molecular weight of 1695.31 g/mol, XLogP of 9.32, 27 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxypentan-3-one;4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pentane-1,5-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide is sourced from PubChem (CID 167557466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).