tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate

C29H32ClFN4O5 — CID 130324847

IUPACtert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C29H32ClFN4O5/c1-17(36)22-14-34(24-11-8-19(12-21(22)24)33-28(39)40-29(2,3)4)16-26(38)35(20-9-10-20)15-25(37)32-13-18-6-5-7-23(30)27(18)31/h5-8,11-12,14,20H,9-10,13,15-16H2,1-4H3,(H,32,37)(H,33,39)
InChIKeyASZHPGGWJFHGJV-UHFFFAOYSA-N
MW571.05 g/mol
LogP5.29
Rot. Bonds9

About tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate

tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate (PubChem CID 130324847) has the molecular formula C29H32ClFN4O5 and a molecular weight of 571.05 g/mol. Its IUPAC name is tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate
PubChem CID130324847
Molecular FormulaC29H32ClFN4O5
Molecular Weight571.05 g/mol
Exact Mass570.20
IUPAC Nametert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C29H32ClFN4O5/c1-17(36)22-14-34(24-11-8-19(12-21(22)24)33-28(39)40-29(2,3)4)16-26(38)35(20-9-10-20)15-25(37)32-13-18-6-5-7-23(30)27(18)31/h5-8,11-12,14,20H,9-10,13,15-16H2,1-4H3,(H,32,37)(H,33,39)
InChIKeyASZHPGGWJFHGJV-UHFFFAOYSA-N
XLogP5.29
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.05
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate (CID 130324847) is tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate?
The InChIKey is ASZHPGGWJFHGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O5/c1-17(36)22-14-34(24-11-8-19(12-21(22)24)33-28(39)40-29(2,3)4)16-26(38)35(20-9-10-20)15-25(37)32-13-18-6-5-7-23(30)27(18)31/h5-8,11-12,14,20H,9-10,13,15-16H2,1-4H3,(H,32,37)(H,33,39).
What are the key properties of tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate?
tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate has a molecular weight of 571.05 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate is sourced from PubChem (CID 130324847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).