[7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C31H41FN4O3 — CID 142593256

IUPAC[7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCOCCn1c(C)c(C)c2cc(C(=O)N3CCC(N4CCOCC4)CC3)cc(NCc3ccc(F)cc3C)c21
InChIInChI=1S/C31H41FN4O3/c1-21-17-26(32)6-5-24(21)20-33-29-19-25(18-28-22(2)23(3)36(30(28)29)13-14-38-4)31(37)35-9-7-27(8-10-35)34-11-15-39-16-12-34/h5-6,17-19,27,33H,7-16,20H2,1-4H3
InChIKeyYYHKCYNMDGTRDF-UHFFFAOYSA-N
MW536.69 g/mol
LogP4.90
Rot. Bonds8

About [7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 142593256) has the molecular formula C31H41FN4O3 and a molecular weight of 536.69 g/mol. Its IUPAC name is [7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
PubChem CID142593256
Molecular FormulaC31H41FN4O3
Molecular Weight536.69 g/mol
Exact Mass536.32
IUPAC Name[7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCOCCn1c(C)c(C)c2cc(C(=O)N3CCC(N4CCOCC4)CC3)cc(NCc3ccc(F)cc3C)c21
InChIInChI=1S/C31H41FN4O3/c1-21-17-26(32)6-5-24(21)20-33-29-19-25(18-28-22(2)23(3)36(30(28)29)13-14-38-4)31(37)35-9-7-27(8-10-35)34-11-15-39-16-12-34/h5-6,17-19,27,33H,7-16,20H2,1-4H3
InChIKeyYYHKCYNMDGTRDF-UHFFFAOYSA-N
XLogP4.90
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593138
[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593179
2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide
CID 142593117
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
[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-chloro-4-fluorophenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 142593197
[1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 142593353
[3-chloro-7-[(4-fluoro-2-methylphenyl)methylamino]-2-methyl-1H-indol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593341
[1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 142593085
[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142593303
(4-fluoro-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115745976
[5-(2-methoxyethyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 11855947

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 142593256) is [7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is COCCn1c(C)c(C)c2cc(C(=O)N3CCC(N4CCOCC4)CC3)cc(NCc3ccc(F)cc3C)c21.
What is the InChIKey of [7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is YYHKCYNMDGTRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O3/c1-21-17-26(32)6-5-24(21)20-33-29-19-25(18-28-22(2)23(3)36(30(28)29)13-14-38-4)31(37)35-9-7-27(8-10-35)34-11-15-39-16-12-34/h5-6,17-19,27,33H,7-16,20H2,1-4H3.
What are the key properties of [7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
[7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 536.69 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 142593256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).