[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate

About [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate

[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate (PubChem CID 118870649) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Name	[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate
PubChem CID	118870649
Molecular Formula	C27H28FN5O3
Molecular Weight	489.55 g/mol
Exact Mass	489.22
IUPAC Name	[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate
SMILES	Cc1ccc(N2CCC(NC(=O)Oc3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)cn1
InChI	InChI=1S/C27H28FN5O3/c1-15-4-6-20(14-29-15)33-10-8-19(9-11-33)31-27(35)36-25-16(2)24(30-17(25)3)13-22-21-12-18(28)5-7-23(21)32-26(22)34/h4-7,12-14,19,30H,8-11H2,1-3H3,(H,31,35)(H,32,34)/b22-13-
InChIKey	IVBWONUJUZUGRP-XKZIYDEJSA-N
XLogP	4.72
TPSA	99.35 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate?

The IUPAC name of [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate (CID 118870649) is [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate.

What is the SMILES notation for [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate?

The canonical SMILES for [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate is Cc1ccc(N2CCC(NC(=O)Oc3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)cn1.

What is the InChIKey of [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate?

The InChIKey is IVBWONUJUZUGRP-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-15-4-6-20(14-29-15)33-10-8-19(9-11-33)31-27(35)36-25-16(2)24(30-17(25)3)13-22-21-12-18(28)5-7-23(21)32-26(22)34/h4-7,12-14,19,30H,8-11H2,1-3H3,(H,31,35)(H,32,34)/b22-13-.

What are the key properties of [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate?

[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate has a molecular weight of 489.55 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 118870649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).