(3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C22H21N3O3 — CID 138533733

IUPAC(3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1cccc2[nH]ccc12
InChIInChI=1S/C22H21N3O3/c1-23-22(27)17-10-12(21(26)25-13-5-6-13)9-16-18(11-28-20(16)17)14-3-2-4-19-15(14)7-8-24-19/h2-4,7-10,13,18,24H,5-6,11H2,1H3,(H,23,27)(H,25,26)/t18-/m0/s1
InChIKeyGSJNKFKZXATUJK-SFHVURJKSA-N
MW375.43 g/mol
LogP2.94
Rot. Bonds4

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

(3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 138533733) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID138533733
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1cccc2[nH]ccc12
InChIInChI=1S/C22H21N3O3/c1-23-22(27)17-10-12(21(26)25-13-5-6-13)9-16-18(11-28-20(16)17)14-3-2-4-19-15(14)7-8-24-19/h2-4,7-10,13,18,24H,5-6,11H2,1H3,(H,23,27)(H,25,26)/t18-/m0/s1
InChIKeyGSJNKFKZXATUJK-SFHVURJKSA-N
XLogP2.94
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 138533733) is (3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1cccc2[nH]ccc12.
What is the InChIKey of (3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is GSJNKFKZXATUJK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-23-22(27)17-10-12(21(26)25-13-5-6-13)9-16-18(11-28-20(16)17)14-3-2-4-19-15(14)7-8-24-19/h2-4,7-10,13,18,24H,5-6,11H2,1H3,(H,23,27)(H,25,26)/t18-/m0/s1.
What are the key properties of (3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-cyclopropyl-3-(1H-indol-4-yl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 138533733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).