N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide

C27H37FN6O2 — CID 175718697

IUPACN-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCNC[C@H](C)N(C)C/C=C/CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C27H37FN6O2/c1-18(34(5)13-7-6-12-33(3)4)16-29-10-11-30-26(35)23-17-31-25(19(23)2)15-22-21-14-20(28)8-9-24(21)32-27(22)36/h6-9,14-15,17-18,29,31H,10-13,16H2,1-5H3,(H,30,35)(H,32,36)/b7-6+,22-15-/t18-/m0/s1
InChIKeyGFDZKTROSJYPPZ-DCQPSLLZSA-N
MW496.63 g/mol
LogP2.71
Rot. Bonds12

About N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide

N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide (PubChem CID 175718697) has the molecular formula C27H37FN6O2 and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide
PubChem CID175718697
Molecular FormulaC27H37FN6O2
Molecular Weight496.63 g/mol
Exact Mass496.30
IUPAC NameN-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCNC[C@H](C)N(C)C/C=C/CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C27H37FN6O2/c1-18(34(5)13-7-6-12-33(3)4)16-29-10-11-30-26(35)23-17-31-25(19(23)2)15-22-21-14-20(28)8-9-24(21)32-27(22)36/h6-9,14-15,17-18,29,31H,10-13,16H2,1-5H3,(H,30,35)(H,32,36)/b7-6+,22-15-/t18-/m0/s1
InChIKeyGFDZKTROSJYPPZ-DCQPSLLZSA-N
XLogP2.71
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide (CID 175718697) is N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide is Cc1c(C(=O)NCCNC[C@H](C)N(C)C/C=C/CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.
What is the InChIKey of N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is GFDZKTROSJYPPZ-DCQPSLLZSA-N. The full InChI is InChI=1S/C27H37FN6O2/c1-18(34(5)13-7-6-12-33(3)4)16-29-10-11-30-26(35)23-17-31-25(19(23)2)15-22-21-14-20(28)8-9-24(21)32-27(22)36/h6-9,14-15,17-18,29,31H,10-13,16H2,1-5H3,(H,30,35)(H,32,36)/b7-6+,22-15-/t18-/m0/s1.
What are the key properties of N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide?
N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 2.71, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 175718697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).