5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene

C34H39N3O4 — CID 145164631

IUPAC5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene
SMILESCCN(CCN(C=O)Cc1cccc(OC2COC2)c1)C(=O)c1cc2cc(C3CC3)ccc2[nH]1.Cc1ccccc1
InChIInChI=1S/C27H31N3O4.C7H8/c1-2-30(27(32)26-14-22-13-21(20-6-7-20)8-9-25(22)28-26)11-10-29(18-31)15-19-4-3-5-23(12-19)34-24-16-33-17-24;1-7-5-3-2-4-6-7/h3-5,8-9,12-14,18,20,24,28H,2,6-7,10-11,15-17H2,1H3;2-6H,1H3
InChIKeyGTROEKICOMQFPZ-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.94
Rot. Bonds11

About 5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene

5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene (PubChem CID 145164631) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is 5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene.

Molecular Properties

Compound Name5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene
PubChem CID145164631
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC Name5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene
SMILESCCN(CCN(C=O)Cc1cccc(OC2COC2)c1)C(=O)c1cc2cc(C3CC3)ccc2[nH]1.Cc1ccccc1
InChIInChI=1S/C27H31N3O4.C7H8/c1-2-30(27(32)26-14-22-13-21(20-6-7-20)8-9-25(22)28-26)11-10-29(18-31)15-19-4-3-5-23(12-19)34-24-16-33-17-24;1-7-5-3-2-4-6-7/h3-5,8-9,12-14,18,20,24,28H,2,6-7,10-11,15-17H2,1H3;2-6H,1H3
InChIKeyGTROEKICOMQFPZ-UHFFFAOYSA-N
XLogP5.94
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene?
The IUPAC name of 5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene (CID 145164631) is 5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene.
What is the SMILES notation for 5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene?
The canonical SMILES for 5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene is CCN(CCN(C=O)Cc1cccc(OC2COC2)c1)C(=O)c1cc2cc(C3CC3)ccc2[nH]1.Cc1ccccc1.
What is the InChIKey of 5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene?
The InChIKey is GTROEKICOMQFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4.C7H8/c1-2-30(27(32)26-14-22-13-21(20-6-7-20)8-9-25(22)28-26)11-10-29(18-31)15-19-4-3-5-23(12-19)34-24-16-33-17-24;1-7-5-3-2-4-6-7/h3-5,8-9,12-14,18,20,24,28H,2,6-7,10-11,15-17H2,1H3;2-6H,1H3.
What are the key properties of 5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene?
5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene has a molecular weight of 553.70 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene is sourced from PubChem (CID 145164631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).