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

C22H24FN3O2 — CID 175957975

IUPAC5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide
SMILESCCC#CC(=O)N[C@H]1CCC=C(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C22H24FN3O2/c1-4-5-9-18(27)26-15-8-6-7-14(10-15)20-17(23)11-16(22(24)28)21-19(20)12(2)13(3)25-21/h7,11,15,25H,4,6,8,10H2,1-3H3,(H2,24,28)(H,26,27)/t15-/m0/s1
InChIKeyHQARDSGWMQOTJU-HNNXBMFYSA-N
MW381.45 g/mol
LogP3.49
Rot. Bonds3

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

5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide (PubChem CID 175957975) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide
PubChem CID175957975
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide
SMILESCCC#CC(=O)N[C@H]1CCC=C(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C22H24FN3O2/c1-4-5-9-18(27)26-15-8-6-7-14(10-15)20-17(23)11-16(22(24)28)21-19(20)12(2)13(3)25-21/h7,11,15,25H,4,6,8,10H2,1-3H3,(H2,24,28)(H,26,27)/t15-/m0/s1
InChIKeyHQARDSGWMQOTJU-HNNXBMFYSA-N
XLogP3.49
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide?
The IUPAC name of 5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide (CID 175957975) is 5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide is CCC#CC(=O)N[C@H]1CCC=C(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-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide?
The InChIKey is HQARDSGWMQOTJU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-4-5-9-18(27)26-15-8-6-7-14(10-15)20-17(23)11-16(22(24)28)21-19(20)12(2)13(3)25-21/h7,11,15,25H,4,6,8,10H2,1-3H3,(H2,24,28)(H,26,27)/t15-/m0/s1.
What are the key properties of 5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide?
5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 175957975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).