4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

C20H22FN3O2 — CID 164585667

IUPAC4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N[C@@H]1CCC(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C20H22FN3O2/c1-4-5-16(25)24-13-7-6-12(8-13)18-15(21)9-14(20(22)26)19-17(18)10(2)11(3)23-19/h9,12-13,23H,6-8H2,1-3H3,(H2,22,26)(H,24,25)/t12?,13-/m1/s1
InChIKeyFZVSSIAGRHQUKQ-ZGTCLIOFSA-N
MW355.41 g/mol
LogP2.80
Rot. Bonds3

About 4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide (PubChem CID 164585667) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
PubChem CID164585667
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N[C@@H]1CCC(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C20H22FN3O2/c1-4-5-16(25)24-13-7-6-12(8-13)18-15(21)9-14(20(22)26)19-17(18)10(2)11(3)23-19/h9,12-13,23H,6-8H2,1-3H3,(H2,22,26)(H,24,25)/t12?,13-/m1/s1
InChIKeyFZVSSIAGRHQUKQ-ZGTCLIOFSA-N
XLogP2.80
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide with MolForge

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Related Compounds

Branebrutinib
CID 121293929
Elsubrutinib
CID 117773770
N-cycloheptyl-4,6-dimethyl-1H-indole-2-carboxamide
CID 71662593
2,3-Dimethyl-4-[3-[(1-oxo-2-propen-1-yl)amino]phenyl]-1H-indole-7-carboxamide
CID 121293751
2-methyl-4-[2-methyl-3-(prop-2-enoylamino)phenyl]-1H-indole-7-carboxamide
CID 121293832
2,3-dimethyl-4-[2-methyl-3-(prop-2-enoylamino)phenyl]-1H-indole-7-carboxamide
CID 121293882
2,3-dimethyl-4-[2-methyl-3-[methyl(prop-2-enoyl)amino]phenyl]-1H-indole-7-carboxamide
CID 121293911
5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
CID 121293939
2,3-dimethyl-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-indole-7-carboxamide
CID 121293943
N-cyclooctyl-4,6-dimethyl-1H-indole-2-carboxamide
CID 71662594
N-cyclohexyl-4,6-dimethyl-1H-indole-2-carboxamide
CID 2823691
4-(2-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 56925034

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
The IUPAC name of 4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide (CID 164585667) is 4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide is CC#CC(=O)N[C@@H]1CCC(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1.
What is the InChIKey of 4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
The InChIKey is FZVSSIAGRHQUKQ-ZGTCLIOFSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-4-5-16(25)24-13-7-6-12(8-13)18-15(21)9-14(20(22)26)19-17(18)10(2)11(3)23-19/h9,12-13,23H,6-8H2,1-3H3,(H2,22,26)(H,24,25)/t12?,13-/m1/s1.
What are the key properties of 4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide has a molecular weight of 355.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide is sourced from PubChem (CID 164585667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).