N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide

C27H22Br2N6O — CID 171349090

IUPACN-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C=C(C(c3c[nH]c4ccc(Br)cc34)c3c[nH]c4ccc(Br)cc34)NN2)cc1
InChIInChI=1S/C27H22Br2N6O/c1-15(36)32-18-4-6-19(7-5-18)35-14-26(33-34-35)27(22-12-30-24-8-2-16(28)10-20(22)24)23-13-31-25-9-3-17(29)11-21(23)25/h2-14,27,30-31,33-34H,1H3,(H,32,36)
InChIKeyZWMOWHVNUHQUFU-UHFFFAOYSA-N
MW606.32 g/mol
LogP6.64
Rot. Bonds5

About N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide

N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide (PubChem CID 171349090) has the molecular formula C27H22Br2N6O and a molecular weight of 606.32 g/mol. Its IUPAC name is N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide
PubChem CID171349090
Molecular FormulaC27H22Br2N6O
Molecular Weight606.32 g/mol
Exact Mass604.02
IUPAC NameN-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C=C(C(c3c[nH]c4ccc(Br)cc34)c3c[nH]c4ccc(Br)cc34)NN2)cc1
InChIInChI=1S/C27H22Br2N6O/c1-15(36)32-18-4-6-19(7-5-18)35-14-26(33-34-35)27(22-12-30-24-8-2-16(28)10-20(22)24)23-13-31-25-9-3-17(29)11-21(23)25/h2-14,27,30-31,33-34H,1H3,(H,32,36)
InChIKeyZWMOWHVNUHQUFU-UHFFFAOYSA-N
XLogP6.64
TPSA87.98 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.32
LogP ≤ 56.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide (CID 171349090) is N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C=C(C(c3c[nH]c4ccc(Br)cc34)c3c[nH]c4ccc(Br)cc34)NN2)cc1.
What is the InChIKey of N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide?
The InChIKey is ZWMOWHVNUHQUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2N6O/c1-15(36)32-18-4-6-19(7-5-18)35-14-26(33-34-35)27(22-12-30-24-8-2-16(28)10-20(22)24)23-13-31-25-9-3-17(29)11-21(23)25/h2-14,27,30-31,33-34H,1H3,(H,32,36).
What are the key properties of N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide?
N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide has a molecular weight of 606.32 g/mol, XLogP of 6.64, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 171349090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).