N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide

C24H21FN4O2 — CID 45166630

IUPACN-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCc1[nH]c2c(C(=O)NCC3Cc4c(F)ccc(-c5ncccn5)c4O3)cccc2c1C
InChIInChI=1S/C24H21FN4O2/c1-13-14(2)29-21-16(13)5-3-6-17(21)24(30)28-12-15-11-19-20(25)8-7-18(22(19)31-15)23-26-9-4-10-27-23/h3-10,15,29H,11-12H2,1-2H3,(H,28,30)
InChIKeyMBCQBDFZNDNEHF-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.11
Rot. Bonds4

About N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide

N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide (PubChem CID 45166630) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide
PubChem CID45166630
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC NameN-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCc1[nH]c2c(C(=O)NCC3Cc4c(F)ccc(-c5ncccn5)c4O3)cccc2c1C
InChIInChI=1S/C24H21FN4O2/c1-13-14(2)29-21-16(13)5-3-6-17(21)24(30)28-12-15-11-19-20(25)8-7-18(22(19)31-15)23-26-9-4-10-27-23/h3-10,15,29H,11-12H2,1-2H3,(H,28,30)
InChIKeyMBCQBDFZNDNEHF-UHFFFAOYSA-N
XLogP4.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide?
The IUPAC name of N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide (CID 45166630) is N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide.
What is the SMILES notation for N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide?
The canonical SMILES for N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide is Cc1[nH]c2c(C(=O)NCC3Cc4c(F)ccc(-c5ncccn5)c4O3)cccc2c1C.
What is the InChIKey of N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide?
The InChIKey is MBCQBDFZNDNEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-13-14(2)29-21-16(13)5-3-6-17(21)24(30)28-12-15-11-19-20(25)8-7-18(22(19)31-15)23-26-9-4-10-27-23/h3-10,15,29H,11-12H2,1-2H3,(H,28,30).
What are the key properties of N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide?
N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide is sourced from PubChem (CID 45166630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).