2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide

C27H34FN5O3 — CID 142593117

IUPAC2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide
SMILESCOCCn1c(C)c(C)c2cc(C(=O)N3CCN(CC(N)=O)CC3)cc(NCc3ccc(F)cc3)c21
InChIInChI=1S/C27H34FN5O3/c1-18-19(2)33(12-13-36-3)26-23(18)14-21(15-24(26)30-16-20-4-6-22(28)7-5-20)27(35)32-10-8-31(9-11-32)17-25(29)34/h4-7,14-15,30H,8-13,16-17H2,1-3H3,(H2,29,34)
InChIKeyKXAIQQVDLFZAJK-UHFFFAOYSA-N
MW495.60 g/mol
LogP2.90
Rot. Bonds9

About 2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide

2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide (PubChem CID 142593117) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide
PubChem CID142593117
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC Name2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide
SMILESCOCCn1c(C)c(C)c2cc(C(=O)N3CCN(CC(N)=O)CC3)cc(NCc3ccc(F)cc3)c21
InChIInChI=1S/C27H34FN5O3/c1-18-19(2)33(12-13-36-3)26-23(18)14-21(15-24(26)30-16-20-4-6-22(28)7-5-20)27(35)32-10-8-31(9-11-32)17-25(29)34/h4-7,14-15,30H,8-13,16-17H2,1-3H3,(H2,29,34)
InChIKeyKXAIQQVDLFZAJK-UHFFFAOYSA-N
XLogP2.90
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone
CID 142593146
[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142593241
[7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 142593256
[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593138
2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate
CID 142593082
[1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 142593353
[7-[(2-chloro-4-fluorophenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 142593197
[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593179
[3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593249
[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142593303
N-[(4-fluorophenyl)methyl]-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 60512190
methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate
CID 142593086

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide (CID 142593117) is 2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide is COCCn1c(C)c(C)c2cc(C(=O)N3CCN(CC(N)=O)CC3)cc(NCc3ccc(F)cc3)c21.
What is the InChIKey of 2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide?
The InChIKey is KXAIQQVDLFZAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-18-19(2)33(12-13-36-3)26-23(18)14-21(15-24(26)30-16-20-4-6-22(28)7-5-20)27(35)32-10-8-31(9-11-32)17-25(29)34/h4-7,14-15,30H,8-13,16-17H2,1-3H3,(H2,29,34).
What are the key properties of 2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide?
2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 495.60 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 142593117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).