(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one

C34H34N4O3 — CID 110062790

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1
InChIInChI=1S/C34H34N4O3/c35-31(20-29-22-37-32-9-2-1-8-30(29)32)34(39)38-13-14-40-15-16-41-33-11-10-26(27-7-4-12-36-21-27)19-28(33)18-24-5-3-6-25(17-24)23-38/h1-12,17,19,21-22,31,37H,13-16,18,20,23,35H2/t31-/m0/s1
InChIKeyVUYADKPUMKGFGU-HKBQPEDESA-N
MW546.67 g/mol
LogP5.13
Rot. Bonds4

About (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one

(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one (PubChem CID 110062790) has the molecular formula C34H34N4O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
PubChem CID110062790
Molecular FormulaC34H34N4O3
Molecular Weight546.67 g/mol
Exact Mass546.26
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1
InChIInChI=1S/C34H34N4O3/c35-31(20-29-22-37-32-9-2-1-8-30(29)32)34(39)38-13-14-40-15-16-41-33-11-10-26(27-7-4-12-36-21-27)19-28(33)18-24-5-3-6-25(17-24)23-38/h1-12,17,19,21-22,31,37H,13-16,18,20,23,35H2/t31-/m0/s1
InChIKeyVUYADKPUMKGFGU-HKBQPEDESA-N
XLogP5.13
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one (CID 110062790) is (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one?
The InChIKey is VUYADKPUMKGFGU-HKBQPEDESA-N. The full InChI is InChI=1S/C34H34N4O3/c35-31(20-29-22-37-32-9-2-1-8-30(29)32)34(39)38-13-14-40-15-16-41-33-11-10-26(27-7-4-12-36-21-27)19-28(33)18-24-5-3-6-25(17-24)23-38/h1-12,17,19,21-22,31,37H,13-16,18,20,23,35H2/t31-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one?
(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one has a molecular weight of 546.67 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one is sourced from PubChem (CID 110062790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).