methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate

C58H48N6O5 — CID 146190284

IUPACmethyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate
SMILESC=C/C=C\c1c(C(C)c2[nH]c3ccc(-c4ccc5[nH]cc(C(=O)c6[nH]c7ccc(-c8ccc9[nH]cc(C(C)c%10[nH]c%11ccccc%11c%10CO)c9c8)cc7c6C=O)c5c4)cc3c2C(=O)OC)c[nH]c1C
InChIInChI=1S/C58H48N6O5/c1-6-7-10-37-32(4)59-25-43(37)31(3)55-53(58(68)69-5)42-24-36(16-20-52(42)63-55)34-14-18-49-40(22-34)45(27-61-49)57(67)56-47(29-66)41-23-35(15-19-51(41)64-56)33-13-17-48-39(21-33)44(26-60-48)30(2)54-46(28-65)38-11-8-9-12-50(38)62-54/h6-27,29-31,59-65H,1,28H2,2-5H3/b10-7-
InChIKeyKQZQBCLJDYFMJR-YFHOEESVSA-N
MW909.06 g/mol
LogP12.89
Rot. Bonds13

About methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate

methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate (PubChem CID 146190284) has the molecular formula C58H48N6O5 and a molecular weight of 909.06 g/mol. Its IUPAC name is methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate
PubChem CID146190284
Molecular FormulaC58H48N6O5
Molecular Weight909.06 g/mol
Exact Mass908.37
IUPAC Namemethyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate
SMILESC=C/C=C\c1c(C(C)c2[nH]c3ccc(-c4ccc5[nH]cc(C(=O)c6[nH]c7ccc(-c8ccc9[nH]cc(C(C)c%10[nH]c%11ccccc%11c%10CO)c9c8)cc7c6C=O)c5c4)cc3c2C(=O)OC)c[nH]c1C
InChIInChI=1S/C58H48N6O5/c1-6-7-10-37-32(4)59-25-43(37)31(3)55-53(58(68)69-5)42-24-36(16-20-52(42)63-55)34-14-18-49-40(22-34)45(27-61-49)57(67)56-47(29-66)41-23-35(15-19-51(41)64-56)33-13-17-48-39(21-33)44(26-60-48)30(2)54-46(28-65)38-11-8-9-12-50(38)62-54/h6-27,29-31,59-65H,1,28H2,2-5H3/b10-7-
InChIKeyKQZQBCLJDYFMJR-YFHOEESVSA-N
XLogP12.89
TPSA175.41 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.06
LogP ≤ 512.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate (CID 146190284) is methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate is C=C/C=C\c1c(C(C)c2[nH]c3ccc(-c4ccc5[nH]cc(C(=O)c6[nH]c7ccc(-c8ccc9[nH]cc(C(C)c%10[nH]c%11ccccc%11c%10CO)c9c8)cc7c6C=O)c5c4)cc3c2C(=O)OC)c[nH]c1C.
What is the InChIKey of methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate?
The InChIKey is KQZQBCLJDYFMJR-YFHOEESVSA-N. The full InChI is InChI=1S/C58H48N6O5/c1-6-7-10-37-32(4)59-25-43(37)31(3)55-53(58(68)69-5)42-24-36(16-20-52(42)63-55)34-14-18-49-40(22-34)45(27-61-49)57(67)56-47(29-66)41-23-35(15-19-51(41)64-56)33-13-17-48-39(21-33)44(26-60-48)30(2)54-46(28-65)38-11-8-9-12-50(38)62-54/h6-27,29-31,59-65H,1,28H2,2-5H3/b10-7-.
What are the key properties of methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate?
methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate has a molecular weight of 909.06 g/mol, XLogP of 12.89, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate is sourced from PubChem (CID 146190284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).