tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate

C22H24Cl2N4O3 — CID 118237099

IUPACtert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c2cc(CC(=O)NNC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C22H24Cl2N4O3/c1-13-15-9-8-14(11-20(29)25-26-21(30)31-22(2,3)4)10-19(15)28(27-13)12-16-17(23)6-5-7-18(16)24/h5-10H,11-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyWFQHRCWPIHRRBL-UHFFFAOYSA-N
MW463.37 g/mol
LogP4.80
Rot. Bonds4

About tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate

tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate (PubChem CID 118237099) has the molecular formula C22H24Cl2N4O3 and a molecular weight of 463.37 g/mol. Its IUPAC name is tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate
PubChem CID118237099
Molecular FormulaC22H24Cl2N4O3
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Nametert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c2cc(CC(=O)NNC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C22H24Cl2N4O3/c1-13-15-9-8-14(11-20(29)25-26-21(30)31-22(2,3)4)10-19(15)28(27-13)12-16-17(23)6-5-7-18(16)24/h5-10H,11-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyWFQHRCWPIHRRBL-UHFFFAOYSA-N
XLogP4.80
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate
CID 118215931
CID 162331827
CID 162331827
[2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate
CID 158063796
[[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate
CID 118120943
6-bromo-1-[(2-chloro-6-methoxyphenyl)methyl]-3-methylindazole
CID 118105222
tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate
CID 163666539
[2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 55458607
(2-amino-2-oxoethyl) 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2626404
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62727450
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroacetamide
CID 19337687
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3903209
tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate
CID 107236678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate (CID 118237099) is tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate is Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(CC(=O)NNC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate?
The InChIKey is WFQHRCWPIHRRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O3/c1-13-15-9-8-14(11-20(29)25-26-21(30)31-22(2,3)4)10-19(15)28(27-13)12-16-17(23)6-5-7-18(16)24/h5-10H,11-12H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate?
tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate has a molecular weight of 463.37 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]acetyl]amino]carbamate is sourced from PubChem (CID 118237099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).