(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide

C20H23N3O2 — CID 95968153

IUPAC(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc2c(cc1C)O[C@H](C(=O)Nc1cc(C#N)cn1C(C)(C)C)C2
InChIInChI=1S/C20H23N3O2/c1-12-6-15-9-17(25-16(15)7-13(12)2)19(24)22-18-8-14(10-21)11-23(18)20(3,4)5/h6-8,11,17H,9H2,1-5H3,(H,22,24)/t17-/m0/s1
InChIKeyIJBQBIINSJWXKW-KRWDZBQOSA-N
MW337.42 g/mol
LogP3.67
Rot. Bonds2

About (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 95968153) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID95968153
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc2c(cc1C)O[C@H](C(=O)Nc1cc(C#N)cn1C(C)(C)C)C2
InChIInChI=1S/C20H23N3O2/c1-12-6-15-9-17(25-16(15)7-13(12)2)19(24)22-18-8-14(10-21)11-23(18)20(3,4)5/h6-8,11,17H,9H2,1-5H3,(H,22,24)/t17-/m0/s1
InChIKeyIJBQBIINSJWXKW-KRWDZBQOSA-N
XLogP3.67
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 95968153) is (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide is Cc1cc2c(cc1C)O[C@H](C(=O)Nc1cc(C#N)cn1C(C)(C)C)C2.
What is the InChIKey of (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is IJBQBIINSJWXKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-12-6-15-9-17(25-16(15)7-13(12)2)19(24)22-18-8-14(10-21)11-23(18)20(3,4)5/h6-8,11,17H,9H2,1-5H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 95968153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).