N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide

C16H21N3O3 — CID 110134134

IUPACN-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide
SMILESO=C(N[C@H]1C(=O)N(CCO)[C@@H]2CCCC[C@@H]21)c1ccccn1
InChIInChI=1S/C16H21N3O3/c20-10-9-19-13-7-2-1-5-11(13)14(16(19)22)18-15(21)12-6-3-4-8-17-12/h3-4,6,8,11,13-14,20H,1-2,5,7,9-10H2,(H,18,21)/t11-,13+,14+/m0/s1
InChIKeyAYLLXOSEOXSGHT-IACUBPJLSA-N
MW303.36 g/mol
LogP0.57
Rot. Bonds4

About N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide

N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide (PubChem CID 110134134) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide
PubChem CID110134134
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide
SMILESO=C(N[C@H]1C(=O)N(CCO)[C@@H]2CCCC[C@@H]21)c1ccccn1
InChIInChI=1S/C16H21N3O3/c20-10-9-19-13-7-2-1-5-11(13)14(16(19)22)18-15(21)12-6-3-4-8-17-12/h3-4,6,8,11,13-14,20H,1-2,5,7,9-10H2,(H,18,21)/t11-,13+,14+/m0/s1
InChIKeyAYLLXOSEOXSGHT-IACUBPJLSA-N
XLogP0.57
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide (CID 110134134) is N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide is O=C(N[C@H]1C(=O)N(CCO)[C@@H]2CCCC[C@@H]21)c1ccccn1.
What is the InChIKey of N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide?
The InChIKey is AYLLXOSEOXSGHT-IACUBPJLSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-10-9-19-13-7-2-1-5-11(13)14(16(19)22)18-15(21)12-6-3-4-8-17-12/h3-4,6,8,11,13-14,20H,1-2,5,7,9-10H2,(H,18,21)/t11-,13+,14+/m0/s1.
What are the key properties of N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide?
N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,7aR)-1-(2-hydroxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 110134134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).