(3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide

C33H30N8O3 — CID 69049701

IUPAC(3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
SMILESN[C@@H]1COc2cc(C(=O)Nc3ccnc4[nH]ccc34)ccc21.N[C@H]1CCc2cc(C(=O)Nc3ccnc4[nH]ccc34)ccc21
InChIInChI=1S/C17H16N4O.C16H14N4O2/c18-14-4-2-10-9-11(1-3-12(10)14)17(22)21-15-6-8-20-16-13(15)5-7-19-16;17-12-8-22-14-7-9(1-2-10(12)14)16(21)20-13-4-6-19-15-11(13)3-5-18-15/h1,3,5-9,14H,2,4,18H2,(H2,19,20,21,22);1-7,12H,8,17H2,(H2,18,19,20,21)/t14-;12-/m01/s1
InChIKeyZZSQCJKSXSYTLA-SMWIJIBUSA-N
MW586.66 g/mol
LogP4.97
Rot. Bonds4

About (3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide

(3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 69049701) has the molecular formula C33H30N8O3 and a molecular weight of 586.66 g/mol. Its IUPAC name is (3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name(3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID69049701
Molecular FormulaC33H30N8O3
Molecular Weight586.66 g/mol
Exact Mass586.24
IUPAC Name(3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
SMILESN[C@@H]1COc2cc(C(=O)Nc3ccnc4[nH]ccc34)ccc21.N[C@H]1CCc2cc(C(=O)Nc3ccnc4[nH]ccc34)ccc21
InChIInChI=1S/C17H16N4O.C16H14N4O2/c18-14-4-2-10-9-11(1-3-12(10)14)17(22)21-15-6-8-20-16-13(15)5-7-19-16;17-12-8-22-14-7-9(1-2-10(12)14)16(21)20-13-4-6-19-15-11(13)3-5-18-15/h1,3,5-9,14H,2,4,18H2,(H2,19,20,21,22);1-7,12H,8,17H2,(H2,18,19,20,21)/t14-;12-/m01/s1
InChIKeyZZSQCJKSXSYTLA-SMWIJIBUSA-N
XLogP4.97
TPSA176.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 54.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of (3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide (CID 69049701) is (3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for (3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for (3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide is N[C@@H]1COc2cc(C(=O)Nc3ccnc4[nH]ccc34)ccc21.N[C@H]1CCc2cc(C(=O)Nc3ccnc4[nH]ccc34)ccc21.
What is the InChIKey of (3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is ZZSQCJKSXSYTLA-SMWIJIBUSA-N. The full InChI is InChI=1S/C17H16N4O.C16H14N4O2/c18-14-4-2-10-9-11(1-3-12(10)14)17(22)21-15-6-8-20-16-13(15)5-7-19-16;17-12-8-22-14-7-9(1-2-10(12)14)16(21)20-13-4-6-19-15-11(13)3-5-18-15/h1,3,5-9,14H,2,4,18H2,(H2,19,20,21,22);1-7,12H,8,17H2,(H2,18,19,20,21)/t14-;12-/m01/s1.
What are the key properties of (3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?
(3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 586.66 g/mol, XLogP of 4.97, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-6-carboxamide;(1S)-1-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 69049701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).