N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide

C26H31FN4O — CID 69174813

IUPACN-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCNC(=O)C=Cc1cccc(CN2CCNCC2)c1
InChIInChI=1S/C26H31FN4O/c1-18-6-8-23(27)26-25(18)22(19(2)30-26)10-11-29-24(32)9-7-20-4-3-5-21(16-20)17-31-14-12-28-13-15-31/h3-9,16,28,30H,10-15,17H2,1-2H3,(H,29,32)
InChIKeyNBIMNDBTTRYSLS-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.70
Rot. Bonds7

About N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide

N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 69174813) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide
PubChem CID69174813
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC NameN-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCNC(=O)C=Cc1cccc(CN2CCNCC2)c1
InChIInChI=1S/C26H31FN4O/c1-18-6-8-23(27)26-25(18)22(19(2)30-26)10-11-29-24(32)9-7-20-4-3-5-21(16-20)17-31-14-12-28-13-15-31/h3-9,16,28,30H,10-15,17H2,1-2H3,(H,29,32)
InChIKeyNBIMNDBTTRYSLS-UHFFFAOYSA-N
XLogP3.70
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide
CID 89218836
(E)-3-[4-(dimethylamino)phenyl]-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide
CID 25160176
N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 91138796
3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
CID 163689140
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
(E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 71499417
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-methylthiophene-2-carboxamide
CID 25173160
(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 43600198
4-cyano-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 25173241
(E)-N-[2-(2-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 8643288
(E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 39384361
(E)-3-(4-chlorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 43600248

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide (CID 69174813) is N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide is Cc1[nH]c2c(F)ccc(C)c2c1CCNC(=O)C=Cc1cccc(CN2CCNCC2)c1.
What is the InChIKey of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is NBIMNDBTTRYSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-18-6-8-23(27)26-25(18)22(19(2)30-26)10-11-29-24(32)9-7-20-4-3-5-21(16-20)17-31-14-12-28-13-15-31/h3-9,16,28,30H,10-15,17H2,1-2H3,(H,29,32).
What are the key properties of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide?
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 434.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 69174813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).