2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide

C26H31N3O2 — CID 131941167

IUPAC2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN2C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C26H31N3O2/c1-31-23-10-7-19(8-11-23)16-28(26(30)18-29-17-20-6-9-22(29)14-20)13-12-21-15-27-25-5-3-2-4-24(21)25/h2-5,7-8,10-11,15,20,22,27H,6,9,12-14,16-18H2,1H3/t20-,22+/m1/s1
InChIKeyHZWNXFQUYIIHFD-IRLDBZIGSA-N
MW417.55 g/mol
LogP4.23
Rot. Bonds8

About 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 131941167) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID131941167
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN2C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C26H31N3O2/c1-31-23-10-7-19(8-11-23)16-28(26(30)18-29-17-20-6-9-22(29)14-20)13-12-21-15-27-25-5-3-2-4-24(21)25/h2-5,7-8,10-11,15,20,22,27H,6,9,12-14,16-18H2,1H3/t20-,22+/m1/s1
InChIKeyHZWNXFQUYIIHFD-IRLDBZIGSA-N
XLogP4.23
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 42770552
3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 24717878
N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 26378402
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 4069034
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 42696733
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42777171
N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methoxyacetyl)-propan-2-ylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 42770548
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 4048616
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide
CID 42664117
N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 3264309
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 3457566
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-methylbutanamide
CID 24717883

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 131941167) is 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN2C[C@@H]3CC[C@H]2C3)cc1.
What is the InChIKey of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is HZWNXFQUYIIHFD-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-31-23-10-7-19(8-11-23)16-28(26(30)18-29-17-20-6-9-22(29)14-20)13-12-21-15-27-25-5-3-2-4-24(21)25/h2-5,7-8,10-11,15,20,22,27H,6,9,12-14,16-18H2,1H3/t20-,22+/m1/s1.
What are the key properties of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 417.55 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 131941167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).