(3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C25H25N5O3 — CID 142553683

IUPAC(3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCc2cnn(C)c2)cc2c1OC[C@H]2c1cccc2[nH]ccc12
InChIInChI=1S/C25H25N5O3/c1-26-25(32)20-11-16(24(31)28-8-6-15-12-29-30(2)13-15)10-19-21(14-33-23(19)20)17-4-3-5-22-18(17)7-9-27-22/h3-5,7,9-13,21,27H,6,8,14H2,1-2H3,(H,26,32)(H,28,31)/t21-/m0/s1
InChIKeyFLEUOGAUFKCAAD-NRFANRHFSA-N
MW443.51 g/mol
LogP2.76
Rot. Bonds6

About (3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 142553683) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is (3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID142553683
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name(3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCc2cnn(C)c2)cc2c1OC[C@H]2c1cccc2[nH]ccc12
InChIInChI=1S/C25H25N5O3/c1-26-25(32)20-11-16(24(31)28-8-6-15-12-29-30(2)13-15)10-19-21(14-33-23(19)20)17-4-3-5-22-18(17)7-9-27-22/h3-5,7,9-13,21,27H,6,8,14H2,1-2H3,(H,26,32)(H,28,31)/t21-/m0/s1
InChIKeyFLEUOGAUFKCAAD-NRFANRHFSA-N
XLogP2.76
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 142553683) is (3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NCCc2cnn(C)c2)cc2c1OC[C@H]2c1cccc2[nH]ccc12.
What is the InChIKey of (3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is FLEUOGAUFKCAAD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-26-25(32)20-11-16(24(31)28-8-6-15-12-29-30(2)13-15)10-19-21(14-33-23(19)20)17-4-3-5-22-18(17)7-9-27-22/h3-5,7,9-13,21,27H,6,8,14H2,1-2H3,(H,26,32)(H,28,31)/t21-/m0/s1.
What are the key properties of (3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 443.51 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1H-indol-4-yl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 142553683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).