N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C33H38BrN3O2 — CID 22048743

IUPACN-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCOc1ccc2[nH]c(-c3cccc(Br)c3)c(CCCN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)c2c1
InChIInChI=1S/C33H38BrN3O2/c1-22(2)33(38)35-27-10-5-7-24(20-27)23-14-17-37(18-15-23)16-6-11-29-30-21-28(39-3)12-13-31(30)36-32(29)25-8-4-9-26(34)19-25/h4-5,7-10,12-13,19-23,36H,6,11,14-18H2,1-3H3,(H,35,38)
InChIKeyJQMMKJVVXAGOPX-UHFFFAOYSA-N
MW588.59 g/mol
LogP8.01
Rot. Bonds9

About N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048743) has the molecular formula C33H38BrN3O2 and a molecular weight of 588.59 g/mol. Its IUPAC name is N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22048743
Molecular FormulaC33H38BrN3O2
Molecular Weight588.59 g/mol
Exact Mass587.21
IUPAC NameN-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCOc1ccc2[nH]c(-c3cccc(Br)c3)c(CCCN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)c2c1
InChIInChI=1S/C33H38BrN3O2/c1-22(2)33(38)35-27-10-5-7-24(20-27)23-14-17-37(18-15-23)16-6-11-29-30-21-28(39-3)12-13-31(30)36-32(29)25-8-4-9-26(34)19-25/h4-5,7-10,12-13,19-23,36H,6,11,14-18H2,1-3H3,(H,35,38)
InChIKeyJQMMKJVVXAGOPX-UHFFFAOYSA-N
XLogP8.01
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048743) is N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is COc1ccc2[nH]c(-c3cccc(Br)c3)c(CCCN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)c2c1.
What is the InChIKey of N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is JQMMKJVVXAGOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrN3O2/c1-22(2)33(38)35-27-10-5-7-24(20-27)23-14-17-37(18-15-23)16-6-11-29-30-21-28(39-3)12-13-31(30)36-32(29)25-8-4-9-26(34)19-25/h4-5,7-10,12-13,19-23,36H,6,11,14-18H2,1-3H3,(H,35,38).
What are the key properties of N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 588.59 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).