1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile

C43H44N8O2 — CID 138494740

IUPAC1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1C)cn2C1CCC(Oc2ncc(-c3cn([C@@H]4CC[C@@H](O)C4)c4cc(C)c(C#N)cc34)c(C)c2N)CC1
InChIInChI=1S/C43H44N8O2/c1-23-11-40-33(13-27(23)16-44)37(35-18-48-20-39(46)25(35)3)21-50(40)29-6-9-32(10-7-29)53-43-42(47)26(4)36(19-49-43)38-22-51(30-5-8-31(52)15-30)41-12-24(2)28(17-45)14-34(38)41/h11-14,18-22,29-32,52H,5-10,15,46-47H2,1-4H3/t29?,30-,31-,32?/m1/s1
InChIKeyPKHSJORVEFPHQJ-FHNRXJKPSA-N
MW704.88 g/mol
LogP8.51
Rot. Bonds6

About 1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile

1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile (PubChem CID 138494740) has the molecular formula C43H44N8O2 and a molecular weight of 704.88 g/mol. Its IUPAC name is 1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile
PubChem CID138494740
Molecular FormulaC43H44N8O2
Molecular Weight704.88 g/mol
Exact Mass704.36
IUPAC Name1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1C)cn2C1CCC(Oc2ncc(-c3cn([C@@H]4CC[C@@H](O)C4)c4cc(C)c(C#N)cc34)c(C)c2N)CC1
InChIInChI=1S/C43H44N8O2/c1-23-11-40-33(13-27(23)16-44)37(35-18-48-20-39(46)25(35)3)21-50(40)29-6-9-32(10-7-29)53-43-42(47)26(4)36(19-49-43)38-22-51(30-5-8-31(52)15-30)41-12-24(2)28(17-45)14-34(38)41/h11-14,18-22,29-32,52H,5-10,15,46-47H2,1-4H3/t29?,30-,31-,32?/m1/s1
InChIKeyPKHSJORVEFPHQJ-FHNRXJKPSA-N
XLogP8.51
TPSA164.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile (CID 138494740) is 1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cncc(N)c1C)cn2C1CCC(Oc2ncc(-c3cn([C@@H]4CC[C@@H](O)C4)c4cc(C)c(C#N)cc34)c(C)c2N)CC1.
What is the InChIKey of 1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile?
The InChIKey is PKHSJORVEFPHQJ-FHNRXJKPSA-N. The full InChI is InChI=1S/C43H44N8O2/c1-23-11-40-33(13-27(23)16-44)37(35-18-48-20-39(46)25(35)3)21-50(40)29-6-9-32(10-7-29)53-43-42(47)26(4)36(19-49-43)38-22-51(30-5-8-31(52)15-30)41-12-24(2)28(17-45)14-34(38)41/h11-14,18-22,29-32,52H,5-10,15,46-47H2,1-4H3/t29?,30-,31-,32?/m1/s1.
What are the key properties of 1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile?
1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile has a molecular weight of 704.88 g/mol, XLogP of 8.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-amino-5-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-4-methyl-2-pyridinyl]oxy]cyclohexyl]-3-(5-amino-4-methyl-3-pyridinyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 138494740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).