(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C25H27N5O3 — CID 71009388

IUPAC(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESCC(C)c1cccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIInChI=1S/C25H27N5O3/c1-14(2)15-6-5-7-17(10-15)27-23(31)22-12-16-11-21(16)30(22)25(33)28-19-13-29(24(26)32)20-9-4-3-8-18(19)20/h3-10,13-14,16,21-22H,11-12H2,1-2H3,(H2,26,32)(H,27,31)(H,28,33)/t16-,21-,22+/m1/s1
InChIKeyUIXXJEXTKDFCBD-HVETUWLQSA-N
MW445.52 g/mol
LogP4.32
Rot. Bonds4

About (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71009388) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71009388
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESCC(C)c1cccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIInChI=1S/C25H27N5O3/c1-14(2)15-6-5-7-17(10-15)27-23(31)22-12-16-11-21(16)30(22)25(33)28-19-13-29(24(26)32)20-9-4-3-8-18(19)20/h3-10,13-14,16,21-22H,11-12H2,1-2H3,(H2,26,32)(H,27,31)(H,28,33)/t16-,21-,22+/m1/s1
InChIKeyUIXXJEXTKDFCBD-HVETUWLQSA-N
XLogP4.32
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71009388) is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is CC(C)c1cccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1.
What is the InChIKey of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is UIXXJEXTKDFCBD-HVETUWLQSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-14(2)15-6-5-7-17(10-15)27-23(31)22-12-16-11-21(16)30(22)25(33)28-19-13-29(24(26)32)20-9-4-3-8-18(19)20/h3-10,13-14,16,21-22H,11-12H2,1-2H3,(H2,26,32)(H,27,31)(H,28,33)/t16-,21-,22+/m1/s1.
What are the key properties of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 445.52 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71009388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).