methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate

C23H29NO4 — CID 162918873

IUPACmethyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate
SMILESCC=C1CC2CCc3c([nH]c4ccc(OC)cc34)C2CC1C(CO)C(=O)OC
InChIInChI=1S/C23H29NO4/c1-4-13-9-14-5-7-16-19-10-15(27-2)6-8-21(19)24-22(16)18(14)11-17(13)20(12-25)23(26)28-3/h4,6,8,10,14,17-18,20,24-25H,5,7,9,11-12H2,1-3H3
InChIKeyDETKUQDEOBXKON-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.96
Rot. Bonds4

About methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate

methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate (PubChem CID 162918873) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate
PubChem CID162918873
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namemethyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate
SMILESCC=C1CC2CCc3c([nH]c4ccc(OC)cc34)C2CC1C(CO)C(=O)OC
InChIInChI=1S/C23H29NO4/c1-4-13-9-14-5-7-16-19-10-15(27-2)6-8-21(19)24-22(16)18(14)11-17(13)20(12-25)23(26)28-3/h4,6,8,10,14,17-18,20,24-25H,5,7,9,11-12H2,1-3H3
InChIKeyDETKUQDEOBXKON-UHFFFAOYSA-N
XLogP3.96
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
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[(15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 5373516
[(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 23789036
N-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-methylbutanamide
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N-tert-butyl-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
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[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 3845435
(1R,15S,17S)-7-methoxy-16-propan-2-yl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene
CID 172506186
2-[(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-1-pyrrolidin-1-ylethanone
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2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
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N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate?
The IUPAC name of methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate (CID 162918873) is methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate?
The canonical SMILES for methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate is CC=C1CC2CCc3c([nH]c4ccc(OC)cc34)C2CC1C(CO)C(=O)OC.
What is the InChIKey of methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate?
The InChIKey is DETKUQDEOBXKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-4-13-9-14-5-7-16-19-10-15(27-2)6-8-21(19)24-22(16)18(14)11-17(13)20(12-25)23(26)28-3/h4,6,8,10,14,17-18,20,24-25H,5,7,9,11-12H2,1-3H3.
What are the key properties of methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate?
methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate has a molecular weight of 383.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate is sourced from PubChem (CID 162918873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).