N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

C22H22F2N2O — CID 110501995

IUPACN-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
SMILESC=CCn1c(C(=O)Nc2ccc(F)c(F)c2)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C22H22F2N2O/c1-5-10-26-20-9-6-15(13(2)3)11-17(20)14(4)21(26)22(27)25-16-7-8-18(23)19(24)12-16/h5-9,11-13H,1,10H2,2-4H3,(H,25,27)
InChIKeyMZTGBHNTVBICSC-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.79
Rot. Bonds5

About N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (PubChem CID 110501995) has the molecular formula C22H22F2N2O and a molecular weight of 368.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
PubChem CID110501995
Molecular FormulaC22H22F2N2O
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
SMILESC=CCn1c(C(=O)Nc2ccc(F)c(F)c2)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C22H22F2N2O/c1-5-10-26-20-9-6-15(13(2)3)11-17(20)14(4)21(26)22(27)25-16-7-8-18(23)19(24)12-16/h5-9,11-13H,1,10H2,2-4H3,(H,25,27)
InChIKeyMZTGBHNTVBICSC-UHFFFAOYSA-N
XLogP5.79
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501979
N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501965
N-[4-(acetylsulfamoyl)phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501887
3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501964
N-[(2-fluorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497642
N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497639
N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501940
methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate
CID 110502035
N-[2-(diethylamino)ethyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497608
3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 110497659
N,N-bis(2-hydroxyethyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110498884
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 110503834

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (CID 110501995) is N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is C=CCn1c(C(=O)Nc2ccc(F)c(F)c2)c(C)c2cc(C(C)C)ccc21.
What is the InChIKey of N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?
The InChIKey is MZTGBHNTVBICSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O/c1-5-10-26-20-9-6-15(13(2)3)11-17(20)14(4)21(26)22(27)25-16-7-8-18(23)19(24)12-16/h5-9,11-13H,1,10H2,2-4H3,(H,25,27).
What are the key properties of N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?
N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is sourced from PubChem (CID 110501995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).