tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate

C25H30ClN3O3 — CID 55405860

IUPACtert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C25H30ClN3O3/c1-25(2,3)32-24(31)27-14-8-13-23(30)29-16-19(17-9-4-6-11-21(17)26)20-15-28-22-12-7-5-10-18(20)22/h4-7,9-12,15,19,28H,8,13-14,16H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyORHWCKAEITXJBG-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.37
Rot. Bonds8

About tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate (PubChem CID 55405860) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate
PubChem CID55405860
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Nametert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C25H30ClN3O3/c1-25(2,3)32-24(31)27-14-8-13-23(30)29-16-19(17-9-4-6-11-21(17)26)20-15-28-22-12-7-5-10-18(20)22/h4-7,9-12,15,19,28H,8,13-14,16H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyORHWCKAEITXJBG-UHFFFAOYSA-N
XLogP5.37
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate with MolForge

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Related Compounds

ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 42911057
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 51155316
N-[3-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-2-methylbenzamide
CID 24503109
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 24634626
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-4-(2,5-dioxoimidazolidin-1-yl)butanamide
CID 78802980
3-(2-chlorophenyl)-3-(1H-indol-3-yl)-N-(3-methoxypropyl)propanamide
CID 42803966
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 134028769
2-amino-N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 120984721
N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35126826
3-(2-chlorophenyl)-3-(1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 42808761
N-[2-(1H-indol-3-yl)-2-phenylethyl]pentanamide
CID 24599762
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate (CID 55405860) is tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate?
The InChIKey is ORHWCKAEITXJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-25(2,3)32-24(31)27-14-8-13-23(30)29-16-19(17-9-4-6-11-21(17)26)20-15-28-22-12-7-5-10-18(20)22/h4-7,9-12,15,19,28H,8,13-14,16H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate has a molecular weight of 455.99 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55405860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).