(1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate

C61H68N6O6 — CID 129170612

IUPAC(1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate
SMILESCCN(CC)c1ccc(-c2ncccc2C(=O)Oc2c(C)n(CC)c3ccccc23)c(OCCCCCCOc2cc(N(CC)CC)ccc2C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c1
InChIInChI=1S/C61H68N6O6/c1-9-64(10-2)43-31-33-47(56-48(27-23-35-62-56)59(68)72-57-42(8)67(14-6)52-30-20-18-26-46(52)57)53(39-43)70-37-21-15-16-22-38-71-54-40-44(65(11-3)12-4)32-34-50(54)61(58-49(60(69)73-61)28-24-36-63-58)55-41(7)66(13-5)51-29-19-17-25-45(51)55/h17-20,23-36,39-40H,9-16,21-22,37-38H2,1-8H3
InChIKeyDEIQTYQBOYNQAO-UHFFFAOYSA-N
MW981.25 g/mol
LogP13.10
Rot. Bonds22

About (1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate

(1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate (PubChem CID 129170612) has the molecular formula C61H68N6O6 and a molecular weight of 981.25 g/mol. Its IUPAC name is (1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate
PubChem CID129170612
Molecular FormulaC61H68N6O6
Molecular Weight981.25 g/mol
Exact Mass980.52
IUPAC Name(1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate
SMILESCCN(CC)c1ccc(-c2ncccc2C(=O)Oc2c(C)n(CC)c3ccccc23)c(OCCCCCCOc2cc(N(CC)CC)ccc2C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c1
InChIInChI=1S/C61H68N6O6/c1-9-64(10-2)43-31-33-47(56-48(27-23-35-62-56)59(68)72-57-42(8)67(14-6)52-30-20-18-26-46(52)57)53(39-43)70-37-21-15-16-22-38-71-54-40-44(65(11-3)12-4)32-34-50(54)61(58-49(60(69)73-61)28-24-36-63-58)55-41(7)66(13-5)51-29-19-17-25-45(51)55/h17-20,23-36,39-40H,9-16,21-22,37-38H2,1-8H3
InChIKeyDEIQTYQBOYNQAO-UHFFFAOYSA-N
XLogP13.10
TPSA113.18 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.25
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate?
The IUPAC name of (1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate (CID 129170612) is (1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for (1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate?
The canonical SMILES for (1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate is CCN(CC)c1ccc(-c2ncccc2C(=O)Oc2c(C)n(CC)c3ccccc23)c(OCCCCCCOc2cc(N(CC)CC)ccc2C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c1.
What is the InChIKey of (1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate?
The InChIKey is DEIQTYQBOYNQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H68N6O6/c1-9-64(10-2)43-31-33-47(56-48(27-23-35-62-56)59(68)72-57-42(8)67(14-6)52-30-20-18-26-46(52)57)53(39-43)70-37-21-15-16-22-38-71-54-40-44(65(11-3)12-4)32-34-50(54)61(58-49(60(69)73-61)28-24-36-63-58)55-41(7)66(13-5)51-29-19-17-25-45(51)55/h17-20,23-36,39-40H,9-16,21-22,37-38H2,1-8H3.
What are the key properties of (1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate?
(1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate has a molecular weight of 981.25 g/mol, XLogP of 13.10, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2-methylindol-3-yl) 2-[4-(diethylamino)-2-[6-[5-(diethylamino)-2-[7-(1-ethyl-2-methylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl]phenoxy]hexoxy]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 129170612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).