3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile

C43H25N9 — CID 127034771

IUPAC3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(C#N)cc45)c4c[nH]c5ccc(C#N)cc45)nc3)c3c[nH]c4ccc(C#N)cc34)c2c1
InChIInChI=1S/C43H25N9/c44-15-24-1-6-37-29(11-24)33(20-49-37)42(34-21-50-38-7-2-25(16-45)12-30(34)38)28-5-10-41(48-19-28)43(35-22-51-39-8-3-26(17-46)13-31(35)39)36-23-52-40-9-4-27(18-47)14-32(36)40/h1-14,19-23,42-43,49-52H
InChIKeySHAWHNVMTSUULC-UHFFFAOYSA-N
MW667.74 g/mol
LogP8.85
Rot. Bonds6

About 3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile

3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile (PubChem CID 127034771) has the molecular formula C43H25N9 and a molecular weight of 667.74 g/mol. Its IUPAC name is 3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
PubChem CID127034771
Molecular FormulaC43H25N9
Molecular Weight667.74 g/mol
Exact Mass667.22
IUPAC Name3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(C#N)cc45)c4c[nH]c5ccc(C#N)cc45)nc3)c3c[nH]c4ccc(C#N)cc34)c2c1
InChIInChI=1S/C43H25N9/c44-15-24-1-6-37-29(11-24)33(20-49-37)42(34-21-50-38-7-2-25(16-45)12-30(34)38)28-5-10-41(48-19-28)43(35-22-51-39-8-3-26(17-46)13-31(35)39)36-23-52-40-9-4-27(18-47)14-32(36)40/h1-14,19-23,42-43,49-52H
InChIKeySHAWHNVMTSUULC-UHFFFAOYSA-N
XLogP8.85
TPSA171.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 58.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile (CID 127034771) is 3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(C#N)cc45)c4c[nH]c5ccc(C#N)cc45)nc3)c3c[nH]c4ccc(C#N)cc34)c2c1.
What is the InChIKey of 3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile?
The InChIKey is SHAWHNVMTSUULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N9/c44-15-24-1-6-37-29(11-24)33(20-49-37)42(34-21-50-38-7-2-25(16-45)12-30(34)38)28-5-10-41(48-19-28)43(35-22-51-39-8-3-26(17-46)13-31(35)39)36-23-52-40-9-4-27(18-47)14-32(36)40/h1-14,19-23,42-43,49-52H.
What are the key properties of 3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile?
3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile has a molecular weight of 667.74 g/mol, XLogP of 8.85, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 127034771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).