ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate

C29H26N2O2 — CID 139192599

IUPACethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate
SMILESCCOC(=O)[C@H]1Cc2c(-c3ccccc3)c3ccccc3n2[C@@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C29H26N2O2/c1-3-33-29(32)22-17-26-27(19-11-5-4-6-12-19)21-14-8-10-16-25(21)31(26)28(22)23-18-30(2)24-15-9-7-13-20(23)24/h4-16,18,22,28H,3,17H2,1-2H3/t22-,28-/m0/s1
InChIKeyPKZPPSXBKPGAGY-DWACAAAGSA-N
MW434.54 g/mol
LogP6.12
Rot. Bonds4

About ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate

ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate (PubChem CID 139192599) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate
PubChem CID139192599
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Nameethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate
SMILESCCOC(=O)[C@H]1Cc2c(-c3ccccc3)c3ccccc3n2[C@@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C29H26N2O2/c1-3-33-29(32)22-17-26-27(19-11-5-4-6-12-19)21-14-8-10-16-25(21)31(26)28(22)23-18-30(2)24-15-9-7-13-20(23)24/h4-16,18,22,28H,3,17H2,1-2H3/t22-,28-/m0/s1
InChIKeyPKZPPSXBKPGAGY-DWACAAAGSA-N
XLogP6.12
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate with MolForge

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Related Compounds

8-Methyl-3-(1-methyl-1H-indol-5-yl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 9973664
ethyl 3-cyano-3-(1-methyl-1H-indol-3-yl)propanoate
CID 663396
3-(1-Ethyl-1H-indol-5-yl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 44363343
Methyl (3S)-(+)-3-(1-methylindol-3-yl)butanoate
CID 16217425
methyl (1S,12E,14R,15R,18R)-15-ethyl-12-[(Z)-1H-indol-3-ylmethylidenehydrazinylidene]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 145975222
methyl (1S,12E,14R,15S,18R)-15-ethyl-12-[(Z)-1H-indol-3-ylmethylidenehydrazinylidene]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 145976736
(3S)-(+)-3-(1-Methylindol-3-yl)-3-phenylpropionic acid
CID 814714
ethyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate
CID 132584043
butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate
CID 132584044
Fusariumindole A
CID 156580974
Chaetoindolone C
CID 156582044
Ethyl 2,2-bis(1-methyl-1H-indol-3-yl)propanoate
CID 362919

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate?
The IUPAC name of ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate (CID 139192599) is ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate?
The canonical SMILES for ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate is CCOC(=O)[C@H]1Cc2c(-c3ccccc3)c3ccccc3n2[C@@H]1c1cn(C)c2ccccc12.
What is the InChIKey of ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate?
The InChIKey is PKZPPSXBKPGAGY-DWACAAAGSA-N. The full InChI is InChI=1S/C29H26N2O2/c1-3-33-29(32)22-17-26-27(19-11-5-4-6-12-19)21-14-8-10-16-25(21)31(26)28(22)23-18-30(2)24-15-9-7-13-20(23)24/h4-16,18,22,28H,3,17H2,1-2H3/t22-,28-/m0/s1.
What are the key properties of ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate?
ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 139192599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).