3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate

C27H28ClN3O4 — CID 67918962

IUPAC3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate
SMILESCN1C[C@H](C(=O)NCCCOC(=O)COc2ccc(Cl)cc2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C27H28ClN3O4/c1-31-15-18(12-22-21-4-2-5-23-26(21)17(14-30-23)13-24(22)31)27(33)29-10-3-11-34-25(32)16-35-20-8-6-19(28)7-9-20/h2,4-9,12,14,18,24,30H,3,10-11,13,15-16H2,1H3,(H,29,33)/t18-,24-/m1/s1
InChIKeyDIFMSKFTEXGWSC-HOYKHHGWSA-N
MW493.99 g/mol
LogP3.82
Rot. Bonds8

About 3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate

3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate (PubChem CID 67918962) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is 3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate
PubChem CID67918962
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC Name3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate
SMILESCN1C[C@H](C(=O)NCCCOC(=O)COc2ccc(Cl)cc2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C27H28ClN3O4/c1-31-15-18(12-22-21-4-2-5-23-26(21)17(14-30-23)13-24(22)31)27(33)29-10-3-11-34-25(32)16-35-20-8-6-19(28)7-9-20/h2,4-9,12,14,18,24,30H,3,10-11,13,15-16H2,1H3,(H,29,33)/t18-,24-/m1/s1
InChIKeyDIFMSKFTEXGWSC-HOYKHHGWSA-N
XLogP3.82
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate with MolForge

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Related Compounds

N-butoxy-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 170723225
N'-(3-methoxypropyl)-N,7-dimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide
CID 170723019
(6aS,9R)-N-[(2R)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 1268326
N-butyl-7-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091847
(6aS,9S)-N-[(2R)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 933785
N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 53463870
bis((6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);(2R,3R)-2,3-dihydroxybutanedioic acid
CID 76957949
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
(6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
CID 6450625
(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methanone
CID 170723200
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid
CID 174864817
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate
CID 71652949

Frequently Asked Questions

What is the IUPAC name of 3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate?
The IUPAC name of 3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate (CID 67918962) is 3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for 3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate?
The canonical SMILES for 3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate is CN1C[C@H](C(=O)NCCCOC(=O)COc2ccc(Cl)cc2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate?
The InChIKey is DIFMSKFTEXGWSC-HOYKHHGWSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-31-15-18(12-22-21-4-2-5-23-26(21)17(14-30-23)13-24(22)31)27(33)29-10-3-11-34-25(32)16-35-20-8-6-19(28)7-9-20/h2,4-9,12,14,18,24,30H,3,10-11,13,15-16H2,1H3,(H,29,33)/t18-,24-/m1/s1.
What are the key properties of 3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate?
3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate has a molecular weight of 493.99 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]propyl 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 67918962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).