N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide

C28H27Cl2N3O2 — CID 44535920

IUPACN-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C28H27Cl2N3O2/c1-35-27-15-19(7-8-22(27)26-14-20-13-23(29)24(30)16-25(20)32-26)28(34)31-21-9-11-33(12-10-21)17-18-5-3-2-4-6-18/h2-8,13-16,21,32H,9-12,17H2,1H3,(H,31,34)
InChIKeyHJYLQKWOVUQBPF-UHFFFAOYSA-N
MW508.45 g/mol
LogP6.54
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide

N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide (PubChem CID 44535920) has the molecular formula C28H27Cl2N3O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide
PubChem CID44535920
Molecular FormulaC28H27Cl2N3O2
Molecular Weight508.45 g/mol
Exact Mass507.15
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C28H27Cl2N3O2/c1-35-27-15-19(7-8-22(27)26-14-20-13-23(29)24(30)16-25(20)32-26)28(34)31-21-9-11-33(12-10-21)17-18-5-3-2-4-6-18/h2-8,13-16,21,32H,9-12,17H2,1H3,(H,31,34)
InChIKeyHJYLQKWOVUQBPF-UHFFFAOYSA-N
XLogP6.54
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide (CID 44535920) is N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide is COc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide?
The InChIKey is HJYLQKWOVUQBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2/c1-35-27-15-19(7-8-22(27)26-14-20-13-23(29)24(30)16-25(20)32-26)28(34)31-21-9-11-33(12-10-21)17-18-5-3-2-4-6-18/h2-8,13-16,21,32H,9-12,17H2,1H3,(H,31,34).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide?
N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide has a molecular weight of 508.45 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide is sourced from PubChem (CID 44535920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).