dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate

C24H24N2O5 — CID 11418729

IUPACdimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N[C@]1(Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C24H24N2O5/c1-29-22(27)20-17-13-31-19-10-6-4-8-16(19)21(17)26-24(20,23(28)30-2)11-14-12-25-18-9-5-3-7-15(14)18/h3-10,12,17,20-21,25-26H,11,13H2,1-2H3/t17-,20+,21+,24+/m1/s1
InChIKeyMJTISWCPOBHGKC-UHDDLCQXSA-N
MW420.47 g/mol
LogP2.76
Rot. Bonds4

About dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate

dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate (PubChem CID 11418729) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
PubChem CID11418729
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namedimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N[C@]1(Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C24H24N2O5/c1-29-22(27)20-17-13-31-19-10-6-4-8-16(19)21(17)26-24(20,23(28)30-2)11-14-12-25-18-9-5-3-7-15(14)18/h3-10,12,17,20-21,25-26H,11,13H2,1-2H3/t17-,20+,21+,24+/m1/s1
InChIKeyMJTISWCPOBHGKC-UHDDLCQXSA-N
XLogP2.76
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate
CID 15438539
methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 4640734
3-(1H-indol-3-ylmethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3821930
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 30442437
[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 30442448
(1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 40621118
(1R,3R,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124774862
(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364555
N-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 60663725
N'-[2-(1H-indol-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42905192
3-(1H-indol-3-ylmethyl)-1-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3282949

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate (CID 11418729) is dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate is COC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N[C@]1(Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate?
The InChIKey is MJTISWCPOBHGKC-UHDDLCQXSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-29-22(27)20-17-13-31-19-10-6-4-8-16(19)21(17)26-24(20,23(28)30-2)11-14-12-25-18-9-5-3-7-15(14)18/h3-10,12,17,20-21,25-26H,11,13H2,1-2H3/t17-,20+,21+,24+/m1/s1.
What are the key properties of dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate?
dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate has a molecular weight of 420.47 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 11418729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).