3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile

C45H46ClN7O3S — CID 146474533

IUPAC3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1ccc3c(c1C)NCC3)cn2C1CCC(Oc2ncc(-c3c(C)n(CCCS(C)(=O)=O)c4cc(C)c(C#N)cc34)c(Cl)c2N)CC1
InChIInChI=1S/C45H46ClN7O3S/c1-25-17-39-35(19-30(25)21-47)38(34-12-7-29-13-14-50-44(29)27(34)3)24-53(39)32-8-10-33(11-9-32)56-45-43(49)42(46)37(23-51-45)41-28(4)52(15-6-16-57(5,54)55)40-18-26(2)31(22-48)20-36(40)41/h7,12,17-20,23-24,32-33,50H,6,8-11,13-16,49H2,1-5H3
InChIKeyITEJGPCTDFCKQY-UHFFFAOYSA-N
MW800.43 g/mol
LogP9.50
Rot. Bonds9

About 3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile

3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile (PubChem CID 146474533) has the molecular formula C45H46ClN7O3S and a molecular weight of 800.43 g/mol. Its IUPAC name is 3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile
PubChem CID146474533
Molecular FormulaC45H46ClN7O3S
Molecular Weight800.43 g/mol
Exact Mass799.31
IUPAC Name3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1ccc3c(c1C)NCC3)cn2C1CCC(Oc2ncc(-c3c(C)n(CCCS(C)(=O)=O)c4cc(C)c(C#N)cc34)c(Cl)c2N)CC1
InChIInChI=1S/C45H46ClN7O3S/c1-25-17-39-35(19-30(25)21-47)38(34-12-7-29-13-14-50-44(29)27(34)3)24-53(39)32-8-10-33(11-9-32)56-45-43(49)42(46)37(23-51-45)41-28(4)52(15-6-16-57(5,54)55)40-18-26(2)31(22-48)20-36(40)41/h7,12,17-20,23-24,32-33,50H,6,8-11,13-16,49H2,1-5H3
InChIKeyITEJGPCTDFCKQY-UHFFFAOYSA-N
XLogP9.50
TPSA151.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.43
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile?
The IUPAC name of 3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile (CID 146474533) is 3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile.
What is the SMILES notation for 3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile?
The canonical SMILES for 3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1ccc3c(c1C)NCC3)cn2C1CCC(Oc2ncc(-c3c(C)n(CCCS(C)(=O)=O)c4cc(C)c(C#N)cc34)c(Cl)c2N)CC1.
What is the InChIKey of 3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile?
The InChIKey is ITEJGPCTDFCKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46ClN7O3S/c1-25-17-39-35(19-30(25)21-47)38(34-12-7-29-13-14-50-44(29)27(34)3)24-53(39)32-8-10-33(11-9-32)56-45-43(49)42(46)37(23-51-45)41-28(4)52(15-6-16-57(5,54)55)40-18-26(2)31(22-48)20-36(40)41/h7,12,17-20,23-24,32-33,50H,6,8-11,13-16,49H2,1-5H3.
What are the key properties of 3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile?
3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile has a molecular weight of 800.43 g/mol, XLogP of 9.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-chloro-6-[4-[5-cyano-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indol-1-yl]cyclohexyl]oxy-3-pyridinyl]-2,6-dimethyl-1-(3-methylsulfonylpropyl)indole-5-carbonitrile is sourced from PubChem (CID 146474533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).