N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide

C52H61N9O4S — CID 168958880

IUPACN-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCCCNC(C)CNc1ccc(CCNC(=O)c2cnc3c(ccn3CC(=O)NCCOCCNC(=O)C#Cc3csc(-c4ccc5c6cc(CNC)ccc6n(CC)c5c4)c3)c2)cc1
InChIInChI=1S/C52H61N9O4S/c1-5-7-20-54-36(3)31-58-43-13-8-37(9-14-43)18-21-57-52(64)42-29-41-19-24-60(51(41)59-33-42)34-50(63)56-23-26-65-25-22-55-49(62)17-11-39-28-48(66-35-39)40-12-15-44-45-27-38(32-53-4)10-16-46(45)61(6-2)47(44)30-40/h8-10,12-16,19,24,27-30,33,35-36,53-54,58H,5-7,18,20-23,25-26,31-32,34H2,1-4H3,(H,55,62)(H,56,63)(H,57,64)
InChIKeyGKIONGGSOLOXLU-UHFFFAOYSA-N
MW908.19 g/mol
LogP7.08
Rot. Bonds23

About N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide

N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 168958880) has the molecular formula C52H61N9O4S and a molecular weight of 908.19 g/mol. Its IUPAC name is N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID168958880
Molecular FormulaC52H61N9O4S
Molecular Weight908.19 g/mol
Exact Mass907.46
IUPAC NameN-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCCCNC(C)CNc1ccc(CCNC(=O)c2cnc3c(ccn3CC(=O)NCCOCCNC(=O)C#Cc3csc(-c4ccc5c6cc(CNC)ccc6n(CC)c5c4)c3)c2)cc1
InChIInChI=1S/C52H61N9O4S/c1-5-7-20-54-36(3)31-58-43-13-8-37(9-14-43)18-21-57-52(64)42-29-41-19-24-60(51(41)59-33-42)34-50(63)56-23-26-65-25-22-55-49(62)17-11-39-28-48(66-35-39)40-12-15-44-45-27-38(32-53-4)10-16-46(45)61(6-2)47(44)30-40/h8-10,12-16,19,24,27-30,33,35-36,53-54,58H,5-7,18,20-23,25-26,31-32,34H2,1-4H3,(H,55,62)(H,56,63)(H,57,64)
InChIKeyGKIONGGSOLOXLU-UHFFFAOYSA-N
XLogP7.08
TPSA155.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500908.19
LogP ≤ 57.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide (CID 168958880) is N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide is CCCCNC(C)CNc1ccc(CCNC(=O)c2cnc3c(ccn3CC(=O)NCCOCCNC(=O)C#Cc3csc(-c4ccc5c6cc(CNC)ccc6n(CC)c5c4)c3)c2)cc1.
What is the InChIKey of N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is GKIONGGSOLOXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N9O4S/c1-5-7-20-54-36(3)31-58-43-13-8-37(9-14-43)18-21-57-52(64)42-29-41-19-24-60(51(41)59-33-42)34-50(63)56-23-26-65-25-22-55-49(62)17-11-39-28-48(66-35-39)40-12-15-44-45-27-38(32-53-4)10-16-46(45)61(6-2)47(44)30-40/h8-10,12-16,19,24,27-30,33,35-36,53-54,58H,5-7,18,20-23,25-26,31-32,34H2,1-4H3,(H,55,62)(H,56,63)(H,57,64).
What are the key properties of N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 908.19 g/mol, XLogP of 7.08, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(butylamino)propylamino]phenyl]ethyl]-1-[2-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethylamino]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 168958880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).