2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol

C66H72Cl3N10O7S2+ — CID 159565336

IUPAC2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol
SMILESC=C1C=C2C=C(O)C=C[C+]2C1.CC1=Cc2cc(Oc3ccnc(Cl)n3)ccc2C1.CN(C)CCCS(=O)(=O)Cc1cccc(N)c1.Cc1cc2cc(Oc3ccnc(Cc4cccc(CS(=O)(=O)CCCN(C)C)c4)n3)ccc2[nH]1.Clc1ccnc(Cl)n1
InChIInChI=1S/C26H30N4O3S.C14H11ClN2O.C12H20N2O2S.C10H8O.C4H2Cl2N2/c1-19-14-22-17-23(8-9-24(22)28-19)33-26-10-11-27-25(29-26)16-20-6-4-7-21(15-20)18-34(31,32)13-5-12-30(2)3;1-9-6-10-2-3-12(8-11(10)7-9)18-13-4-5-16-14(15)17-13;1-14(2)7-4-8-17(15,16)10-11-5-3-6-12(13)9-11;1-7-4-8-2-3-10(11)6-9(8)5-7;5-3-1-2-7-4(6)8-3/h4,6-11,14-15,17,28H,5,12-13,16,18H2,1-3H3;2-5,7-8H,6H2,1H3;3,5-6,9H,4,7-8,10,13H2,1-2H3;2-3,5-6H,1,4H2;1-2H/p+1
InChIKeyMHCXLUBIMAYWPH-UHFFFAOYSA-O
MW1287.86 g/mol
LogP13.78
Rot. Bonds18

About 2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol

2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol (PubChem CID 159565336) has the molecular formula C66H72Cl3N10O7S2+ and a molecular weight of 1287.86 g/mol. Its IUPAC name is 2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol.

Molecular Properties

Compound Name2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol
PubChem CID159565336
Molecular FormulaC66H72Cl3N10O7S2+
Molecular Weight1287.86 g/mol
Exact Mass1285.41
IUPAC Name2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol
SMILESC=C1C=C2C=C(O)C=C[C+]2C1.CC1=Cc2cc(Oc3ccnc(Cl)n3)ccc2C1.CN(C)CCCS(=O)(=O)Cc1cccc(N)c1.Cc1cc2cc(Oc3ccnc(Cc4cccc(CS(=O)(=O)CCCN(C)C)c4)n3)ccc2[nH]1.Clc1ccnc(Cl)n1
InChIInChI=1S/C26H30N4O3S.C14H11ClN2O.C12H20N2O2S.C10H8O.C4H2Cl2N2/c1-19-14-22-17-23(8-9-24(22)28-19)33-26-10-11-27-25(29-26)16-20-6-4-7-21(15-20)18-34(31,32)13-5-12-30(2)3;1-9-6-10-2-3-12(8-11(10)7-9)18-13-4-5-16-14(15)17-13;1-14(2)7-4-8-17(15,16)10-11-5-3-6-12(13)9-11;1-7-4-8-2-3-10(11)6-9(8)5-7;5-3-1-2-7-4(6)8-3/h4,6-11,14-15,17,28H,5,12-13,16,18H2,1-3H3;2-5,7-8H,6H2,1H3;3,5-6,9H,4,7-8,10,13H2,1-2H3;2-3,5-6H,1,4H2;1-2H/p+1
InChIKeyMHCXLUBIMAYWPH-UHFFFAOYSA-O
XLogP13.78
TPSA232.60 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.86
LogP ≤ 513.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol?
The IUPAC name of 2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol (CID 159565336) is 2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol.
What is the SMILES notation for 2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol?
The canonical SMILES for 2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol is C=C1C=C2C=C(O)C=C[C+]2C1.CC1=Cc2cc(Oc3ccnc(Cl)n3)ccc2C1.CN(C)CCCS(=O)(=O)Cc1cccc(N)c1.Cc1cc2cc(Oc3ccnc(Cc4cccc(CS(=O)(=O)CCCN(C)C)c4)n3)ccc2[nH]1.Clc1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol?
The InChIKey is MHCXLUBIMAYWPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N4O3S.C14H11ClN2O.C12H20N2O2S.C10H8O.C4H2Cl2N2/c1-19-14-22-17-23(8-9-24(22)28-19)33-26-10-11-27-25(29-26)16-20-6-4-7-21(15-20)18-34(31,32)13-5-12-30(2)3;1-9-6-10-2-3-12(8-11(10)7-9)18-13-4-5-16-14(15)17-13;1-14(2)7-4-8-17(15,16)10-11-5-3-6-12(13)9-11;1-7-4-8-2-3-10(11)6-9(8)5-7;5-3-1-2-7-4(6)8-3/h4,6-11,14-15,17,28H,5,12-13,16,18H2,1-3H3;2-5,7-8H,6H2,1H3;3,5-6,9H,4,7-8,10,13H2,1-2H3;2-3,5-6H,1,4H2;1-2H/p+1.
What are the key properties of 2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol?
2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol has a molecular weight of 1287.86 g/mol, XLogP of 13.78, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidine;2,4-dichloropyrimidine;3-[3-(dimethylamino)propylsulfonylmethyl]aniline;N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine;2-methylidene-1H-inden-7a-ylium-5-ol is sourced from PubChem (CID 159565336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).