tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

C19H24N2O2 — CID 102406840

IUPACtert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESC=CCC12CCN(C(=O)OC(C)(C)C)CC1=Nc1ccccc12
InChIInChI=1S/C19H24N2O2/c1-5-10-19-11-12-21(17(22)23-18(2,3)4)13-16(19)20-15-9-7-6-8-14(15)19/h5-9H,1,10-13H2,2-4H3
InChIKeyYCAQGRKCZYHMPS-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 102406840) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
PubChem CID102406840
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Nametert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESC=CCC12CCN(C(=O)OC(C)(C)C)CC1=Nc1ccccc12
InChIInChI=1S/C19H24N2O2/c1-5-10-19-11-12-21(17(22)23-18(2,3)4)13-16(19)20-15-9-7-6-8-14(15)19/h5-9H,1,10-13H2,2-4H3
InChIKeyYCAQGRKCZYHMPS-UHFFFAOYSA-N
XLogP4.23
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US10611730, Example 9
CID 155295227
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tert-Butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 21940085
tert-Butyl 4-(3-aminophenyl)piperidine-1-carboxylate
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tert-Butyl 4-(2-aminophenyl)piperidine-1-carboxylate
CID 22266191
Spiro[3H-indole-3,4'-piperidine], 1'-acetyl-
CID 370424
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CID 134955311
tert-butyl 2'-(trifluoromethyl)spiro[2H-pyrrole-3,3'-indole]-1-carboxylate
CID 135026078
(S)-tert-Butyl 3-(4-aminophenyl)piperidine-1-carboxylate
CID 40427559
1-Boc-3-(4-Aminophenyl)piperidine
CID 44607626
tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate
CID 166440908
Oxazolo[3,4-a]pyridin-3-one, 1,5,6,7-tetrahydro-1,1-dimethyl-7,3'-spiro(7-trifluoromethyl-2-methyl-3H-indole)-
CID 622095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 102406840) is tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is C=CCC12CCN(C(=O)OC(C)(C)C)CC1=Nc1ccccc12.
What is the InChIKey of tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The InChIKey is YCAQGRKCZYHMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-5-10-19-11-12-21(17(22)23-18(2,3)4)13-16(19)20-15-9-7-6-8-14(15)19/h5-9H,1,10-13H2,2-4H3.
What are the key properties of tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4a-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 102406840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).