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

C26H25FN4O4 — CID 166061247

IUPAC3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
SMILESC=CC(=O)N[C@@H]1CCN(c2c(F)cc(C(N)=O)c3[nH]cc(C#Cc4cc(OC)cc(OC)c4)c23)C1
InChIInChI=1S/C26H25FN4O4/c1-4-22(32)30-17-7-8-31(14-17)25-21(27)12-20(26(28)33)24-23(25)16(13-29-24)6-5-15-9-18(34-2)11-19(10-15)35-3/h4,9-13,17,29H,1,7-8,14H2,2-3H3,(H2,28,33)(H,30,32)/t17-/m1/s1
InChIKeyQQMVHNPPUYRUQR-QGZVFWFLSA-N
MW476.51 g/mol
LogP2.70
Rot. Bonds6

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

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide (PubChem CID 166061247) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
PubChem CID166061247
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
SMILESC=CC(=O)N[C@@H]1CCN(c2c(F)cc(C(N)=O)c3[nH]cc(C#Cc4cc(OC)cc(OC)c4)c23)C1
InChIInChI=1S/C26H25FN4O4/c1-4-22(32)30-17-7-8-31(14-17)25-21(27)12-20(26(28)33)24-23(25)16(13-29-24)6-5-15-9-18(34-2)11-19(10-15)35-3/h4,9-13,17,29H,1,7-8,14H2,2-3H3,(H2,28,33)(H,30,32)/t17-/m1/s1
InChIKeyQQMVHNPPUYRUQR-QGZVFWFLSA-N
XLogP2.70
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.70
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-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide (CID 166061247) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide is C=CC(=O)N[C@@H]1CCN(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-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide?
The InChIKey is QQMVHNPPUYRUQR-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-4-22(32)30-17-7-8-31(14-17)25-21(27)12-20(26(28)33)24-23(25)16(13-29-24)6-5-15-9-18(34-2)11-19(10-15)35-3/h4,9-13,17,29H,1,7-8,14H2,2-3H3,(H2,28,33)(H,30,32)/t17-/m1/s1.
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide?
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 2.70, 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-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 166061247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).