2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide

C38H45Cl2N3O3 — CID 143503425

IUPAC2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)Cc2cn(CCCN3C4CC(CC(=O)c5ccc(Cl)c(Cl)c5)C[C@@H]3C4)c3c2=CCCC=3OC(C)C)c1
InChIInChI=1S/C38H45Cl2N3O3/c1-24(2)46-36-10-5-9-32-29(20-37(45)41-22-26-8-4-7-25(3)15-26)23-42(38(32)36)13-6-14-43-30-16-27(17-31(43)21-30)18-35(44)28-11-12-33(39)34(40)19-28/h4,7-9,11-12,15,19,23-24,27,30-31H,5-6,10,13-14,16-18,20-22H2,1-3H3,(H,41,45)/t27?,30-,31?/m1/s1
InChIKeySLHWBUCIPVWYAI-NGPVXHTBSA-N
MW662.70 g/mol
LogP6.59
Rot. Bonds13

About 2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide

2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 143503425) has the molecular formula C38H45Cl2N3O3 and a molecular weight of 662.70 g/mol. Its IUPAC name is 2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide
PubChem CID143503425
Molecular FormulaC38H45Cl2N3O3
Molecular Weight662.70 g/mol
Exact Mass661.28
IUPAC Name2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)Cc2cn(CCCN3C4CC(CC(=O)c5ccc(Cl)c(Cl)c5)C[C@@H]3C4)c3c2=CCCC=3OC(C)C)c1
InChIInChI=1S/C38H45Cl2N3O3/c1-24(2)46-36-10-5-9-32-29(20-37(45)41-22-26-8-4-7-25(3)15-26)23-42(38(32)36)13-6-14-43-30-16-27(17-31(43)21-30)18-35(44)28-11-12-33(39)34(40)19-28/h4,7-9,11-12,15,19,23-24,27,30-31H,5-6,10,13-14,16-18,20-22H2,1-3H3,(H,41,45)/t27?,30-,31?/m1/s1
InChIKeySLHWBUCIPVWYAI-NGPVXHTBSA-N
XLogP6.59
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide (CID 143503425) is 2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CNC(=O)Cc2cn(CCCN3C4CC(CC(=O)c5ccc(Cl)c(Cl)c5)C[C@@H]3C4)c3c2=CCCC=3OC(C)C)c1.
What is the InChIKey of 2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is SLHWBUCIPVWYAI-NGPVXHTBSA-N. The full InChI is InChI=1S/C38H45Cl2N3O3/c1-24(2)46-36-10-5-9-32-29(20-37(45)41-22-26-8-4-7-25(3)15-26)23-42(38(32)36)13-6-14-43-30-16-27(17-31(43)21-30)18-35(44)28-11-12-33(39)34(40)19-28/h4,7-9,11-12,15,19,23-24,27,30-31H,5-6,10,13-14,16-18,20-22H2,1-3H3,(H,41,45)/t27?,30-,31?/m1/s1.
What are the key properties of 2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide?
2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 662.70 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(5R)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-6-yl]propyl]-7-propan-2-yloxy-5,6-dihydroindol-3-yl]-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 143503425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).