2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate

C33H35N3O4 — CID 70364316

IUPAC2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate
SMILESO=C(NCCOC(=O)c1ccccc1)Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIInChI=1S/C33H35N3O4/c37-32(27-11-5-2-6-12-27)39-22-18-34-33(38)40-29-14-15-31-30(23-29)28(24-35-31)13-7-8-19-36-20-16-26(17-21-36)25-9-3-1-4-10-25/h1-6,9-12,14-16,23-24,35H,7-8,13,17-22H2,(H,34,38)
InChIKeyXMPYTEDAEBEXOQ-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.23
Rot. Bonds11

About 2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate

2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate (PubChem CID 70364316) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate.

Molecular Properties

Compound Name2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate
PubChem CID70364316
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate
SMILESO=C(NCCOC(=O)c1ccccc1)Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIInChI=1S/C33H35N3O4/c37-32(27-11-5-2-6-12-27)39-22-18-34-33(38)40-29-14-15-31-30(23-29)28(24-35-31)13-7-8-19-36-20-16-26(17-21-36)25-9-3-1-4-10-25/h1-6,9-12,14-16,23-24,35H,7-8,13,17-22H2,(H,34,38)
InChIKeyXMPYTEDAEBEXOQ-UHFFFAOYSA-N
XLogP6.23
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl] N-(2-hydroxyethyl)carbamate
CID 70364403
5-fluoro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole;hydrochloride
CID 10475148
3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-indole;hydrochloride
CID 10089396
3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide
CID 21469442
3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67883250
4-(5-methoxy-1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 10384807
(4-phenylphenyl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 177382635
3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole;hydrochloride
CID 10386307
2-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol
CID 67713328
ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate
CID 67883037
[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412080
2-methyl-4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole
CID 70483326

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate?
The IUPAC name of 2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate (CID 70364316) is 2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate.
What is the SMILES notation for 2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate?
The canonical SMILES for 2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate is O=C(NCCOC(=O)c1ccccc1)Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1.
What is the InChIKey of 2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate?
The InChIKey is XMPYTEDAEBEXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c37-32(27-11-5-2-6-12-27)39-22-18-34-33(38)40-29-14-15-31-30(23-29)28(24-35-31)13-7-8-19-36-20-16-26(17-21-36)25-9-3-1-4-10-25/h1-6,9-12,14-16,23-24,35H,7-8,13,17-22H2,(H,34,38).
What are the key properties of 2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate?
2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate has a molecular weight of 537.66 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate is sourced from PubChem (CID 70364316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).