7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline

C29H23ClN6 — CID 142630366

IUPAC7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline
SMILESClc1ccc2ccc(/C=C/c3ccc(Cn4ccc5cccc(CCc6nn[nH]n6)c54)cc3)nc2c1
InChIInChI=1S/C29H23ClN6/c30-25-12-9-22-10-14-26(31-27(22)18-25)13-8-20-4-6-21(7-5-20)19-36-17-16-24-3-1-2-23(29(24)36)11-15-28-32-34-35-33-28/h1-10,12-14,16-18H,11,15,19H2,(H,32,33,34,35)/b13-8+
InChIKeyMSDZKYQNXBMMRA-MDWZMJQESA-N
MW491.00 g/mol
LogP6.36
Rot. Bonds7

About 7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline

7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline (PubChem CID 142630366) has the molecular formula C29H23ClN6 and a molecular weight of 491.00 g/mol. Its IUPAC name is 7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline.

Molecular Properties

Compound Name7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline
PubChem CID142630366
Molecular FormulaC29H23ClN6
Molecular Weight491.00 g/mol
Exact Mass490.17
IUPAC Name7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline
SMILESClc1ccc2ccc(/C=C/c3ccc(Cn4ccc5cccc(CCc6nn[nH]n6)c54)cc3)nc2c1
InChIInChI=1S/C29H23ClN6/c30-25-12-9-22-10-14-26(31-27(22)18-25)13-8-20-4-6-21(7-5-20)19-36-17-16-24-3-1-2-23(29(24)36)11-15-28-32-34-35-33-28/h1-10,12-14,16-18H,11,15,19H2,(H,32,33,34,35)/b13-8+
InChIKeyMSDZKYQNXBMMRA-MDWZMJQESA-N
XLogP6.36
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline?
The IUPAC name of 7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline (CID 142630366) is 7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline.
What is the SMILES notation for 7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline?
The canonical SMILES for 7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline is Clc1ccc2ccc(/C=C/c3ccc(Cn4ccc5cccc(CCc6nn[nH]n6)c54)cc3)nc2c1.
What is the InChIKey of 7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline?
The InChIKey is MSDZKYQNXBMMRA-MDWZMJQESA-N. The full InChI is InChI=1S/C29H23ClN6/c30-25-12-9-22-10-14-26(31-27(22)18-25)13-8-20-4-6-21(7-5-20)19-36-17-16-24-3-1-2-23(29(24)36)11-15-28-32-34-35-33-28/h1-10,12-14,16-18H,11,15,19H2,(H,32,33,34,35)/b13-8+.
What are the key properties of 7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline?
7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline has a molecular weight of 491.00 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(E)-2-[4-[[7-[2-(2H-tetrazol-5-yl)ethyl]indol-1-yl]methyl]phenyl]ethenyl]quinoline is sourced from PubChem (CID 142630366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).