tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate

C24H39NO4 — CID 10597437

IUPACtert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate
SMILESCCCCCCCCCOc1cccc2c1C(CCO)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C24H39NO4/c1-5-6-7-8-9-10-11-17-28-21-14-12-13-20-22(21)19(15-16-26)18-25(20)23(27)29-24(2,3)4/h12-14,19,26H,5-11,15-18H2,1-4H3
InChIKeyRGMOTSOKAKKYRH-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.04
Rot. Bonds11

About tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate

tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate (PubChem CID 10597437) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate
PubChem CID10597437
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Nametert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate
SMILESCCCCCCCCCOc1cccc2c1C(CCO)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C24H39NO4/c1-5-6-7-8-9-10-11-17-28-21-14-12-13-20-22(21)19(15-16-26)18-25(20)23(27)29-24(2,3)4/h12-14,19,26H,5-11,15-18H2,1-4H3
InChIKeyRGMOTSOKAKKYRH-UHFFFAOYSA-N
XLogP6.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
CID 171661748
tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate
CID 155903983
(2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 165027934
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 70881768
tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
CID 102513493
tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 164820784
2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid
CID 139706110
tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate
CID 89073245
tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
CID 11278560
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 134972074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate (CID 10597437) is tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate is CCCCCCCCCOc1cccc2c1C(CCO)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate?
The InChIKey is RGMOTSOKAKKYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4/c1-5-6-7-8-9-10-11-17-28-21-14-12-13-20-22(21)19(15-16-26)18-25(20)23(27)29-24(2,3)4/h12-14,19,26H,5-11,15-18H2,1-4H3.
What are the key properties of tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate?
tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 405.58 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 10597437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).