methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C40H37N7O5 — CID 58679494

IUPACmethyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(O/C=C/C=C/N(C)C)CC5)CC4)CC3
InChIInChI=1S/C40H37N7O5/c1-44(2)15-4-5-19-52-47-18-14-25-27-21-33(42-30(27)8-11-37(25)47)39(49)45-16-12-23-26-20-32(41-29(26)6-9-35(23)45)38(48)46-17-13-24-28-22-34(40(50)51-3)43-31(28)7-10-36(24)46/h4-11,15,19-22,41-43H,12-14,16-18H2,1-3H3/b15-4+,19-5+
InChIKeyDJKFYDXWCITXJG-WVXOUDDRSA-N
MW695.78 g/mol
LogP6.21
Rot. Bonds7

About methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 58679494) has the molecular formula C40H37N7O5 and a molecular weight of 695.78 g/mol. Its IUPAC name is methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID58679494
Molecular FormulaC40H37N7O5
Molecular Weight695.78 g/mol
Exact Mass695.29
IUPAC Namemethyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(O/C=C/C=C/N(C)C)CC5)CC4)CC3
InChIInChI=1S/C40H37N7O5/c1-44(2)15-4-5-19-52-47-18-14-25-27-21-33(42-30(27)8-11-37(25)47)39(49)45-16-12-23-26-20-32(41-29(26)6-9-35(23)45)38(48)46-17-13-24-28-22-34(40(50)51-3)43-31(28)7-10-36(24)46/h4-11,15,19-22,41-43H,12-14,16-18H2,1-3H3/b15-4+,19-5+
InChIKeyDJKFYDXWCITXJG-WVXOUDDRSA-N
XLogP6.21
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.78
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate 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

methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 9807453
methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 10650207
methyl (1R,12S)-10-(5-nitro-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888262
methyl (1R,12S)-10-(5-acetamido-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888263
CDPI-trimer methyl ester
CID 356692
(2S)-2-Methoxypropyl 5-{[(3R)-1-[(trans-4-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-(trans-methoxycyclohexyl)-D-prolyl]amino}-1-benzofuran-2-carboxylate
CID 72949178
3-[3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-1H-indole-2-carboxylic acid ethyl ester
CID 1548458
ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate
CID 25173067
(2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5lambda5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 11949826
(2,3,5,6-tetrafluorophenyl) 6-[6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 15480268
(2,3,5,6-tetrafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 15480272
(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 22314711

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 58679494) is methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(O/C=C/C=C/N(C)C)CC5)CC4)CC3.
What is the InChIKey of methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is DJKFYDXWCITXJG-WVXOUDDRSA-N. The full InChI is InChI=1S/C40H37N7O5/c1-44(2)15-4-5-19-52-47-18-14-25-27-21-33(42-30(27)8-11-37(25)47)39(49)45-16-12-23-26-20-32(41-29(26)6-9-35(23)45)38(48)46-17-13-24-28-22-34(40(50)51-3)43-31(28)7-10-36(24)46/h4-11,15,19-22,41-43H,12-14,16-18H2,1-3H3/b15-4+,19-5+.
What are the key properties of methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 695.78 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-[6-[(1E,3E)-4-(dimethylamino)buta-1,3-dienoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 58679494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).