methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate

C21H21F2N3O3 — CID 70844450

IUPACmethyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(-c2c(N)c3ccc(OC(F)F)cc3n2CC2CC2)c1
InChIInChI=1S/C21H21F2N3O3/c1-28-21(27)25-14-4-2-3-13(9-14)19-18(24)16-8-7-15(29-20(22)23)10-17(16)26(19)11-12-5-6-12/h2-4,7-10,12,20H,5-6,11,24H2,1H3,(H,25,27)
InChIKeyZFDJLHMNHIHBQF-UHFFFAOYSA-N
MW401.41 g/mol
LogP5.08
Rot. Bonds6

About methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate

methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 70844450) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
PubChem CID70844450
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Namemethyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(-c2c(N)c3ccc(OC(F)F)cc3n2CC2CC2)c1
InChIInChI=1S/C21H21F2N3O3/c1-28-21(27)25-14-4-2-3-13(9-14)19-18(24)16-8-7-15(29-20(22)23)10-17(16)26(19)11-12-5-6-12/h2-4,7-10,12,20H,5-6,11,24H2,1H3,(H,25,27)
InChIKeyZFDJLHMNHIHBQF-UHFFFAOYSA-N
XLogP5.08
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate with MolForge

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Related Compounds

2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate
CID 89024374
ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
CID 58694483
propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate
CID 143184657
propyl N-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 70844655
phenyl N-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 89024512
prop-2-enyl N-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 89024519
2-methoxyethyl N-[4-[3-amino-6-(difluoromethoxy)-1-propylindol-2-yl]phenyl]carbamate
CID 70844442
propan-2-yl N-[4-[3-amino-6-(2-amino-2-oxoethoxy)-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate
CID 70825780
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate
CID 70825602
N-[4-[3-amino-6-(difluoromethoxy)-1-ethylindol-2-yl]phenyl]ethanesulfonamide
CID 70844173
1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea
CID 70844657
1-[4-[3-amino-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]-3-propan-2-ylurea
CID 70825538

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate (CID 70844450) is methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate is COC(=O)Nc1cccc(-c2c(N)c3ccc(OC(F)F)cc3n2CC2CC2)c1.
What is the InChIKey of methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is ZFDJLHMNHIHBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-28-21(27)25-14-4-2-3-13(9-14)19-18(24)16-8-7-15(29-20(22)23)10-17(16)26(19)11-12-5-6-12/h2-4,7-10,12,20H,5-6,11,24H2,1H3,(H,25,27).
What are the key properties of methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?
methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 401.41 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70844450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).