tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate

C26H33FN4O3 — CID 135191448

IUPACtert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H33FN4O3/c1-15-22(12-20-19-11-18(27)8-9-21(19)30-24(20)32)29-16(2)23(15)28-13-17-7-6-10-31(14-17)25(33)34-26(3,4)5/h8-9,11-12,17,28-29H,6-7,10,13-14H2,1-5H3,(H,30,32)/b20-12-
InChIKeyBHLLRLQBPNHRAX-NDENLUEZSA-N
MW468.57 g/mol
LogP5.32
Rot. Bonds4

About tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 135191448) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID135191448
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Nametert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H33FN4O3/c1-15-22(12-20-19-11-18(27)8-9-21(19)30-24(20)32)29-16(2)23(15)28-13-17-7-6-10-31(14-17)25(33)34-26(3,4)5/h8-9,11-12,17,28-29H,6-7,10,13-14H2,1-5H3,(H,30,32)/b20-12-
InChIKeyBHLLRLQBPNHRAX-NDENLUEZSA-N
XLogP5.32
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 90455073
(3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride
CID 165088677
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate
CID 118870669
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
(3Z)-3-[[3,5-dimethyl-4-(2-oxo-4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 152926189
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244
tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
CID 103759250
(3Z)-5-fluoro-3-[[4-[[[4-(4-hydroxypiperidin-1-yl)-2-methoxy-4-oxobutyl]amino]oxymethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 89125728
5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-piperidin-4-yl-1H-pyrrole-3-carboxamide
CID 72533203

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate (CID 135191448) is tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is BHLLRLQBPNHRAX-NDENLUEZSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-15-22(12-20-19-11-18(27)8-9-21(19)30-24(20)32)29-16(2)23(15)28-13-17-7-6-10-31(14-17)25(33)34-26(3,4)5/h8-9,11-12,17,28-29H,6-7,10,13-14H2,1-5H3,(H,30,32)/b20-12-.
What are the key properties of tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 5.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135191448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).