N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide

C24H23ClFN3O3 — CID 163466305

IUPACN-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(C(=O)NCCC3=C4C=CC=CC4N=C3)(C1)C2
InChIInChI=1S/C24H23ClFN3O3/c25-18-6-5-16(9-19(18)26)32-11-21(30)29-24-12-23(13-24,14-24)22(31)27-8-7-15-10-28-20-4-2-1-3-17(15)20/h1-6,9-10,20H,7-8,11-14H2,(H,27,31)(H,29,30)
InChIKeyBSXCMKMVMNKCPQ-UHFFFAOYSA-N
MW455.92 g/mol
LogP3.28
Rot. Bonds8

About N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide

N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 163466305) has the molecular formula C24H23ClFN3O3 and a molecular weight of 455.92 g/mol. Its IUPAC name is N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID163466305
Molecular FormulaC24H23ClFN3O3
Molecular Weight455.92 g/mol
Exact Mass455.14
IUPAC NameN-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(C(=O)NCCC3=C4C=CC=CC4N=C3)(C1)C2
InChIInChI=1S/C24H23ClFN3O3/c25-18-6-5-16(9-19(18)26)32-11-21(30)29-24-12-23(13-24,14-24)22(31)27-8-7-15-10-28-20-4-2-1-3-17(15)20/h1-6,9-10,20H,7-8,11-14H2,(H,27,31)(H,29,30)
InChIKeyBSXCMKMVMNKCPQ-UHFFFAOYSA-N
XLogP3.28
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 138736201
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736192
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 159517030
2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 151360716
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157175024
ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazolidine-4-carboxylate
CID 142586061
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-methylphenyl)propan-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157445836
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1,2,3,6-tetrahydropyridin-3-yl)acetamide
CID 138632171
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 159852424
[N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
CID 155683132
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 138610698

Frequently Asked Questions

What is the IUPAC name of N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide (CID 163466305) is N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(C(=O)NCCC3=C4C=CC=CC4N=C3)(C1)C2.
What is the InChIKey of N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is BSXCMKMVMNKCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O3/c25-18-6-5-16(9-19(18)26)32-11-21(30)29-24-12-23(13-24,14-24)22(31)27-8-7-15-10-28-20-4-2-1-3-17(15)20/h1-6,9-10,20H,7-8,11-14H2,(H,27,31)(H,29,30).
What are the key properties of N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide?
N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 455.92 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 163466305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).