1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione

C30H35FN4O4 — CID 10230385

IUPAC1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCN(C)CC1)cn2C
InChIInChI=1S/C30H35FN4O4/c1-32-12-14-35(15-13-32)30(38)28(36)25-19-33(2)26-18-27(39-3)24(17-23(25)26)29(37)34-10-8-21(9-11-34)16-20-4-6-22(31)7-5-20/h4-7,17-19,21H,8-16H2,1-3H3
InChIKeyVAFRUVZMLXBXDY-UHFFFAOYSA-N
MW534.63 g/mol
LogP3.38
Rot. Bonds6

About 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 10230385) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
PubChem CID10230385
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCN(C)CC1)cn2C
InChIInChI=1S/C30H35FN4O4/c1-32-12-14-35(15-13-32)30(38)28(36)25-19-33(2)26-18-27(39-3)24(17-23(25)26)29(37)34-10-8-21(9-11-34)16-20-4-6-22(31)7-5-20/h4-7,17-19,21H,8-16H2,1-3H3
InChIKeyVAFRUVZMLXBXDY-UHFFFAOYSA-N
XLogP3.38
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (CID 10230385) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCN(C)CC1)cn2C.
What is the InChIKey of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is VAFRUVZMLXBXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-32-12-14-35(15-13-32)30(38)28(36)25-19-33(2)26-18-27(39-3)24(17-23(25)26)29(37)34-10-8-21(9-11-34)16-20-4-6-22(31)7-5-20/h4-7,17-19,21H,8-16H2,1-3H3.
What are the key properties of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 534.63 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 10230385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).