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

C27H27FN4O4 — CID 166061246

IUPAC3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
SMILESC=CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]cc(C#Cc4cc(OC)cc(OC)c4)c23)C1
InChIInChI=1S/C27H27FN4O4/c1-4-23(33)31-18-6-5-9-32(15-18)26-22(28)13-21(27(29)34)25-24(26)17(14-30-25)8-7-16-10-19(35-2)12-20(11-16)36-3/h4,10-14,18,30H,1,5-6,9,15H2,2-3H3,(H2,29,34)(H,31,33)/t18-/m0/s1
InChIKeyVXDQCVSJXNPTRF-SFHVURJKSA-N
MW490.54 g/mol
LogP3.09
Rot. Bonds6

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

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide (PubChem CID 166061246) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
PubChem CID166061246
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
SMILESC=CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]cc(C#Cc4cc(OC)cc(OC)c4)c23)C1
InChIInChI=1S/C27H27FN4O4/c1-4-23(33)31-18-6-5-9-32(15-18)26-22(28)13-21(27(29)34)25-24(26)17(14-30-25)8-7-16-10-19(35-2)12-20(11-16)36-3/h4,10-14,18,30H,1,5-6,9,15H2,2-3H3,(H2,29,34)(H,31,33)/t18-/m0/s1
InChIKeyVXDQCVSJXNPTRF-SFHVURJKSA-N
XLogP3.09
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide (CID 166061246) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide is C=CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]cc(C#Cc4cc(OC)cc(OC)c4)c23)C1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide?
The InChIKey is VXDQCVSJXNPTRF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-4-23(33)31-18-6-5-9-32(15-18)26-22(28)13-21(27(29)34)25-24(26)17(14-30-25)8-7-16-10-19(35-2)12-20(11-16)36-3/h4,10-14,18,30H,1,5-6,9,15H2,2-3H3,(H2,29,34)(H,31,33)/t18-/m0/s1.
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide?
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 166061246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).