tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate

C27H25Cl2FN4O4 — CID 89041819

IUPACtert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2[nH]c(C(=O)NCc3ccc(Cl)c(Oc4cc(N)cc(Cl)c4)c3F)cc2c1
InChIInChI=1S/C27H25Cl2FN4O4/c1-27(2,3)38-26(36)33-18-5-7-21-15(8-18)9-22(34-21)25(35)32-13-14-4-6-20(29)24(23(14)30)37-19-11-16(28)10-17(31)12-19/h4-12,34H,13,31H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyAKOIGJUAQUAMKC-UHFFFAOYSA-N
MW559.43 g/mol
LogP7.27
Rot. Bonds6

About tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate

tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate (PubChem CID 89041819) has the molecular formula C27H25Cl2FN4O4 and a molecular weight of 559.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate
PubChem CID89041819
Molecular FormulaC27H25Cl2FN4O4
Molecular Weight559.43 g/mol
Exact Mass558.12
IUPAC Nametert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2[nH]c(C(=O)NCc3ccc(Cl)c(Oc4cc(N)cc(Cl)c4)c3F)cc2c1
InChIInChI=1S/C27H25Cl2FN4O4/c1-27(2,3)38-26(36)33-18-5-7-21-15(8-18)9-22(34-21)25(35)32-13-14-4-6-20(29)24(23(14)30)37-19-11-16(28)10-17(31)12-19/h4-12,34H,13,31H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyAKOIGJUAQUAMKC-UHFFFAOYSA-N
XLogP7.27
TPSA118.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.43
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide
CID 89218490
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 89218720
5-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-indole-2-carboxamide
CID 59451512
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 89041799
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-[3-[(2-methylpropan-2-yl)oxy]propanoylamino]-1H-indole-2-carboxamide
CID 59451573
5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-indole-2-carboxamide
CID 59451507
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide
CID 89218682
2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide
CID 89218563
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide
CID 89218724
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]pyridine-2-carboxamide
CID 89218603
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide
CID 89218499
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide
CID 59451559

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate (CID 89041819) is tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2[nH]c(C(=O)NCc3ccc(Cl)c(Oc4cc(N)cc(Cl)c4)c3F)cc2c1.
What is the InChIKey of tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate?
The InChIKey is AKOIGJUAQUAMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O4/c1-27(2,3)38-26(36)33-18-5-7-21-15(8-18)9-22(34-21)25(35)32-13-14-4-6-20(29)24(23(14)30)37-19-11-16(28)10-17(31)12-19/h4-12,34H,13,31H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate?
tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate has a molecular weight of 559.43 g/mol, XLogP of 7.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate is sourced from PubChem (CID 89041819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).