methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-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

C40H39N7O5 — CID 10394954

IUPACmethyl 6-[6-[6-[4-(dimethylamino)butanoyl]-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(C(=O)CCCN(C)C)CC5)CC4)CC3
InChIInChI=1S/C40H39N7O5/c1-44(2)15-4-5-37(48)45-16-12-22-25-19-31(41-28(25)6-9-34(22)45)38(49)46-17-13-23-26-20-32(42-29(26)7-10-35(23)46)39(50)47-18-14-24-27-21-33(40(51)52-3)43-30(27)8-11-36(24)47/h6-11,19-21,41-43H,4-5,12-18H2,1-3H3
InChIKeyLSOQTIBMOKEVST-UHFFFAOYSA-N
MW697.80 g/mol
LogP5.55
Rot. Bonds7

About methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-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-[4-(dimethylamino)butanoyl]-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 10394954) has the molecular formula C40H39N7O5 and a molecular weight of 697.80 g/mol. Its IUPAC name is methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-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-[4-(dimethylamino)butanoyl]-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 CID10394954
Molecular FormulaC40H39N7O5
Molecular Weight697.80 g/mol
Exact Mass697.30
IUPAC Namemethyl 6-[6-[6-[4-(dimethylamino)butanoyl]-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(C(=O)CCCN(C)C)CC5)CC4)CC3
InChIInChI=1S/C40H39N7O5/c1-44(2)15-4-5-37(48)45-16-12-22-25-19-31(41-28(25)6-9-34(22)45)38(49)46-17-13-23-26-20-32(42-29(26)7-10-35(23)46)39(50)47-18-14-24-27-21-33(40(51)52-3)43-30(27)8-11-36(24)47/h6-11,19-21,41-43H,4-5,12-18H2,1-3H3
InChIKeyLSOQTIBMOKEVST-UHFFFAOYSA-N
XLogP5.55
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.80
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-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

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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-(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 15294326
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]-5-methyl-1H-indole-2-carboxylic acid ethyl ester
CID 1548079
3-[3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-1H-indole-2-carboxylic acid ethyl ester
CID 1548458
5-{cis-1-[trans-4-(Aminomethyl)cyclohexanecarbonyl]-N-methyl-3-phenylpyrrolidine-2-carboxamide}-1H-indole-2-carboxylic acid trifluoroacetate
CID 118262808
5-{(2S,3S)-1-[trans-4-(tert-Butoxycarbonylaminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carboxamide}-1H-indole-2-carboxylic acid
CID 138805915
methyl 4-[[4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 9987722
ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate
CID 10647510

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-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-[4-(dimethylamino)butanoyl]-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 10394954) is methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-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-[4-(dimethylamino)butanoyl]-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-[4-(dimethylamino)butanoyl]-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(C(=O)CCCN(C)C)CC5)CC4)CC3.
What is the InChIKey of methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-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 LSOQTIBMOKEVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N7O5/c1-44(2)15-4-5-37(48)45-16-12-22-25-19-31(41-28(25)6-9-34(22)45)38(49)46-17-13-23-26-20-32(42-29(26)7-10-35(23)46)39(50)47-18-14-24-27-21-33(40(51)52-3)43-30(27)8-11-36(24)47/h6-11,19-21,41-43H,4-5,12-18H2,1-3H3.
What are the key properties of methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-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-[4-(dimethylamino)butanoyl]-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 697.80 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-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 10394954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).