5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide

C19H21FN4O2 — CID 121293939

IUPAC5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
SMILESC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C19H21FN4O2/c1-4-15(25)23-12-6-5-7-24(9-12)18-14(20)8-13(19(21)26)17-16(18)10(2)11(3)22-17/h1,8,12,22H,5-7,9H2,2-3H3,(H2,21,26)(H,23,25)/t12-/m0/s1
InChIKeyFNXUQYGBCDUPKM-LBPRGKRZSA-N
MW356.40 g/mol
LogP1.74
Rot. Bonds3

About 5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide

5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide (PubChem CID 121293939) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
PubChem CID121293939
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
SMILESC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C19H21FN4O2/c1-4-15(25)23-12-6-5-7-24(9-12)18-14(20)8-13(19(21)26)17-16(18)10(2)11(3)22-17/h1,8,12,22H,5-7,9H2,2-3H3,(H2,21,26)(H,23,25)/t12-/m0/s1
InChIKeyFNXUQYGBCDUPKM-LBPRGKRZSA-N
XLogP1.74
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide with MolForge

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Related Compounds

Branebrutinib
CID 121293929
Rhetsinine
CID 99652
Ezm-0414
CID 146395245
4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 121293916
(5-methyl-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 4242975
Indolyl quinolinone deriv. 10
CID 5329376
Indolyl quinolinone deriv. 11
CID 5329377
Indolyl quinolinone deriv. 12
CID 5329378
2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide
CID 11952264
N-(4-carbamoylphenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951768
N-{3-[4-(dimethylamino)piperidin-1-yl]phenyl}-4-fluoro-7-methyl-1H-indole-2-carboxamide
CID 156599544
2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
CID 121294024

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide?
The IUPAC name of 5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide (CID 121293939) is 5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide is C#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1.
What is the InChIKey of 5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide?
The InChIKey is FNXUQYGBCDUPKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-4-15(25)23-12-6-5-7-24(9-12)18-14(20)8-13(19(21)26)17-16(18)10(2)11(3)22-17/h1,8,12,22H,5-7,9H2,2-3H3,(H2,21,26)(H,23,25)/t12-/m0/s1.
What are the key properties of 5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide?
5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide has a molecular weight of 356.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3-dimethyl-4-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 121293939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).