2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one

C33H36FN5O3 — CID 169185652

IUPAC2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@@H]2N(C(=O)/C=C/CN(C)C)CC2(C)C)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C33H36FN5O3/c1-33(2)20-39(28(41)13-8-18-38(3)4)27(33)15-14-21-19-35-17-16-22(21)30-31(29-24(36-30)10-7-12-26(29)40)37-25-11-6-9-23(34)32(25)42-5/h6,8-9,11,13,16-17,19,27,36-37H,7,10,12,18,20H2,1-5H3/b13-8+/t27-/m0/s1
InChIKeyAYJLHDLXJGZXLN-MJZVOSTQSA-N
MW569.68 g/mol
LogP5.19
Rot. Bonds7

About 2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one

2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one (PubChem CID 169185652) has the molecular formula C33H36FN5O3 and a molecular weight of 569.68 g/mol. Its IUPAC name is 2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one
PubChem CID169185652
Molecular FormulaC33H36FN5O3
Molecular Weight569.68 g/mol
Exact Mass569.28
IUPAC Name2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@@H]2N(C(=O)/C=C/CN(C)C)CC2(C)C)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C33H36FN5O3/c1-33(2)20-39(28(41)13-8-18-38(3)4)27(33)15-14-21-19-35-17-16-22(21)30-31(29-24(36-30)10-7-12-26(29)40)37-25-11-6-9-23(34)32(25)42-5/h6,8-9,11,13,16-17,19,27,36-37H,7,10,12,18,20H2,1-5H3/b13-8+/t27-/m0/s1
InChIKeyAYJLHDLXJGZXLN-MJZVOSTQSA-N
XLogP5.19
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one (CID 169185652) is 2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one is COc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@@H]2N(C(=O)/C=C/CN(C)C)CC2(C)C)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is AYJLHDLXJGZXLN-MJZVOSTQSA-N. The full InChI is InChI=1S/C33H36FN5O3/c1-33(2)20-39(28(41)13-8-18-38(3)4)27(33)15-14-21-19-35-17-16-22(21)30-31(29-24(36-30)10-7-12-26(29)40)37-25-11-6-9-23(34)32(25)42-5/h6,8-9,11,13,16-17,19,27,36-37H,7,10,12,18,20H2,1-5H3/b13-8+/t27-/m0/s1.
What are the key properties of 2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one?
2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 569.68 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 169185652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).