2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline

C29H26N6 — CID 19959108

IUPAC2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline
SMILESC(=C/c1ccc2ccccc2n1)\c1cccc(CN2CCc3cccc(CCc4nn[nH]n4)c32)c1
InChIInChI=1S/C29H26N6/c1-2-10-27-23(7-1)12-15-26(30-27)14-11-21-5-3-6-22(19-21)20-35-18-17-25-9-4-8-24(29(25)35)13-16-28-31-33-34-32-28/h1-12,14-15,19H,13,16-18,20H2,(H,31,32,33,34)/b14-11+
InChIKeyBBBUQWNTNQPIFI-SDNWHVSQSA-N
MW458.57 g/mol
LogP5.27
Rot. Bonds7

About 2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline

2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline (PubChem CID 19959108) has the molecular formula C29H26N6 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline.

Molecular Properties

Compound Name2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline
PubChem CID19959108
Molecular FormulaC29H26N6
Molecular Weight458.57 g/mol
Exact Mass458.22
IUPAC Name2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline
SMILESC(=C/c1ccc2ccccc2n1)\c1cccc(CN2CCc3cccc(CCc4nn[nH]n4)c32)c1
InChIInChI=1S/C29H26N6/c1-2-10-27-23(7-1)12-15-26(30-27)14-11-21-5-3-6-22(19-21)20-35-18-17-25-9-4-8-24(29(25)35)13-16-28-31-33-34-32-28/h1-12,14-15,19H,13,16-18,20H2,(H,31,32,33,34)/b14-11+
InChIKeyBBBUQWNTNQPIFI-SDNWHVSQSA-N
XLogP5.27
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline?
The IUPAC name of 2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline (CID 19959108) is 2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline.
What is the SMILES notation for 2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline?
The canonical SMILES for 2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline is C(=C/c1ccc2ccccc2n1)\c1cccc(CN2CCc3cccc(CCc4nn[nH]n4)c32)c1.
What is the InChIKey of 2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline?
The InChIKey is BBBUQWNTNQPIFI-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H26N6/c1-2-10-27-23(7-1)12-15-26(30-27)14-11-21-5-3-6-22(19-21)20-35-18-17-25-9-4-8-24(29(25)35)13-16-28-31-33-34-32-28/h1-12,14-15,19H,13,16-18,20H2,(H,31,32,33,34)/b14-11+.
What are the key properties of 2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline?
2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline has a molecular weight of 458.57 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-[[7-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydroindol-1-yl]methyl]phenyl]ethenyl]quinoline is sourced from PubChem (CID 19959108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).