tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene

C27H34N2O4 — CID 159543159

IUPACtert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene
SMILESCOc1ccc2c(c1)C=CC2.COc1ccc2c(ccn2CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O3.C10H10O/c1-17(2,3)22-16(20)18-9-5-10-19-11-8-13-12-14(21-4)6-7-15(13)19;1-11-10-6-5-8-3-2-4-9(8)7-10/h6-8,11-12H,5,9-10H2,1-4H3,(H,18,20);2,4-7H,3H2,1H3
InChIKeyMELWHLZEERTXRJ-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.83
Rot. Bonds6

About tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene

tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene (PubChem CID 159543159) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene.

Molecular Properties

Compound Nametert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene
PubChem CID159543159
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Nametert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene
SMILESCOc1ccc2c(c1)C=CC2.COc1ccc2c(ccn2CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O3.C10H10O/c1-17(2,3)22-16(20)18-9-5-10-19-11-8-13-12-14(21-4)6-7-15(13)19;1-11-10-6-5-8-3-2-4-9(8)7-10/h6-8,11-12H,5,9-10H2,1-4H3,(H,18,20);2,4-7H,3H2,1H3
InChIKeyMELWHLZEERTXRJ-UHFFFAOYSA-N
XLogP5.83
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
tert-butyl N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111341670
6-(5-methoxyindol-1-yl)hexan-1-ol
CID 107707082
methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate
CID 135308475
1-(3-ethylsulfonylpropyl)-5-methoxyindole
CID 116619453
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate
CID 67282042
1-(5-iodopentyl)-5-methoxyindole
CID 141021512
3-(5-methoxyindol-1-yl)propanamide
CID 116619447
tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate
CID 118612061
tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate
CID 71534013
N-tert-butyl-2-(5-methoxyindol-1-yl)acetamide
CID 115582184
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid
CID 70163739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene?
The IUPAC name of tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene (CID 159543159) is tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene.
What is the SMILES notation for tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene?
The canonical SMILES for tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene is COc1ccc2c(c1)C=CC2.COc1ccc2c(ccn2CCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene?
The InChIKey is MELWHLZEERTXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.C10H10O/c1-17(2,3)22-16(20)18-9-5-10-19-11-8-13-12-14(21-4)6-7-15(13)19;1-11-10-6-5-8-3-2-4-9(8)7-10/h6-8,11-12H,5,9-10H2,1-4H3,(H,18,20);2,4-7H,3H2,1H3.
What are the key properties of tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene?
tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene has a molecular weight of 450.58 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene is sourced from PubChem (CID 159543159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).