(E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid

C29H28FN3O3 — CID 118367878

IUPAC(E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid
SMILESCn1ncc2cc3cccc(CN(C(=O)C4CCCCC4)c4cccc(/C=C/C(=O)O)c4)c3c(F)c21
InChIInChI=1S/C29H28FN3O3/c1-32-28-23(17-31-32)16-21-10-6-11-22(26(21)27(28)30)18-33(29(36)20-8-3-2-4-9-20)24-12-5-7-19(15-24)13-14-25(34)35/h5-7,10-17,20H,2-4,8-9,18H2,1H3,(H,34,35)/b14-13+
InChIKeyRDPVXTZIFQORTJ-BUHFOSPRSA-N
MW485.56 g/mol
LogP6.08
Rot. Bonds6

About (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 118367878) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid
PubChem CID118367878
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name(E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid
SMILESCn1ncc2cc3cccc(CN(C(=O)C4CCCCC4)c4cccc(/C=C/C(=O)O)c4)c3c(F)c21
InChIInChI=1S/C29H28FN3O3/c1-32-28-23(17-31-32)16-21-10-6-11-22(26(21)27(28)30)18-33(29(36)20-8-3-2-4-9-20)24-12-5-7-19(15-24)13-14-25(34)35/h5-7,10-17,20H,2-4,8-9,18H2,1H3,(H,34,35)/b14-13+
InChIKeyRDPVXTZIFQORTJ-BUHFOSPRSA-N
XLogP6.08
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid
CID 126643532
N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide
CID 153440518
(E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 118367863
3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 126696973
3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 163876107
(E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide
CID 158927064
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 140902107
(E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367665
methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11103317
(E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367846
tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
CID 85319699
(E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367947

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid (CID 118367878) is (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid is Cn1ncc2cc3cccc(CN(C(=O)C4CCCCC4)c4cccc(/C=C/C(=O)O)c4)c3c(F)c21.
What is the InChIKey of (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is RDPVXTZIFQORTJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-32-28-23(17-31-32)16-21-10-6-11-22(26(21)27(28)30)18-33(29(36)20-8-3-2-4-9-20)24-12-5-7-19(15-24)13-14-25(34)35/h5-7,10-17,20H,2-4,8-9,18H2,1H3,(H,34,35)/b14-13+.
What are the key properties of (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 485.56 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118367878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).