N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide

C19H22ClFN4O3 — CID 154706306

IUPACN-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1c[nH]c2c(C(=O)N3CCN(C(=O)CCl)CC3)cc(F)cc12
InChIInChI=1S/C19H22ClFN4O3/c1-12(26)22-3-2-13-11-23-18-15(13)8-14(21)9-16(18)19(28)25-6-4-24(5-7-25)17(27)10-20/h8-9,11,23H,2-7,10H2,1H3,(H,22,26)
InChIKeyBXOKXVMSVPWXIP-UHFFFAOYSA-N
MW408.86 g/mol
LogP1.51
Rot. Bonds5

About N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide

N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide (PubChem CID 154706306) has the molecular formula C19H22ClFN4O3 and a molecular weight of 408.86 g/mol. Its IUPAC name is N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide
PubChem CID154706306
Molecular FormulaC19H22ClFN4O3
Molecular Weight408.86 g/mol
Exact Mass408.14
IUPAC NameN-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1c[nH]c2c(C(=O)N3CCN(C(=O)CCl)CC3)cc(F)cc12
InChIInChI=1S/C19H22ClFN4O3/c1-12(26)22-3-2-13-11-23-18-15(13)8-14(21)9-16(18)19(28)25-6-4-24(5-7-25)17(27)10-20/h8-9,11,23H,2-7,10H2,1H3,(H,22,26)
InChIKeyBXOKXVMSVPWXIP-UHFFFAOYSA-N
XLogP1.51
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5,7-dimethyl-1H-indol-3-yl)ethyl]acetamide
CID 167080571
N-[2-[7-(1,3-benzoxazol-2-ylamino)-5-fluoro-1H-indol-3-yl]ethyl]acetamide
CID 154703818
2-chloro-N-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]acetamide
CID 146100755
N-[2-[5-fluoro-7-[1H-indazol-5-ylmethyl(methyl)amino]-1H-indol-3-yl]ethyl]acetamide
CID 154726878
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(7-ethyl-1H-indol-3-yl)ethanone
CID 86904029
ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164479
N-[2-(4,6,7-trichloro-5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 58952589
[3-(2-acetamidoethyl)-1H-indol-7-yl] acetate
CID 169222521
1-[4-(5-fluoro-1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 113205617
N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 67703123
N-[2-[7-(1-acetamidoethyl)-5-cyano-1H-indol-3-yl]ethyl]acetamide
CID 154705581
N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide
CID 154724431

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide (CID 154706306) is N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide is CC(=O)NCCc1c[nH]c2c(C(=O)N3CCN(C(=O)CCl)CC3)cc(F)cc12.
What is the InChIKey of N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide?
The InChIKey is BXOKXVMSVPWXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O3/c1-12(26)22-3-2-13-11-23-18-15(13)8-14(21)9-16(18)19(28)25-6-4-24(5-7-25)17(27)10-20/h8-9,11,23H,2-7,10H2,1H3,(H,22,26).
What are the key properties of N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide?
N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide has a molecular weight of 408.86 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 154706306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).