2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine

C30H33N7 — CID 11843178

IUPAC2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine
SMILESCc1cn(CCN(CCn2cc(C)c3cccnc32)CCn2cc(C)c3cccnc32)c2ncccc12
InChIInChI=1S/C30H33N7/c1-22-19-35(28-25(22)7-4-10-31-28)16-13-34(14-17-36-20-23(2)26-8-5-11-32-29(26)36)15-18-37-21-24(3)27-9-6-12-33-30(27)37/h4-12,19-21H,13-18H2,1-3H3
InChIKeyNKHIFNUXUMWMLU-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.36
Rot. Bonds9

About 2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine

2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine (PubChem CID 11843178) has the molecular formula C30H33N7 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine
PubChem CID11843178
Molecular FormulaC30H33N7
Molecular Weight491.64 g/mol
Exact Mass491.28
IUPAC Name2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine
SMILESCc1cn(CCN(CCn2cc(C)c3cccnc32)CCn2cc(C)c3cccnc32)c2ncccc12
InChIInChI=1S/C30H33N7/c1-22-19-35(28-25(22)7-4-10-31-28)16-13-34(14-17-36-20-23(2)26-8-5-11-32-29(26)36)15-18-37-21-24(3)27-9-6-12-33-30(27)37/h4-12,19-21H,13-18H2,1-3H3
InChIKeyNKHIFNUXUMWMLU-UHFFFAOYSA-N
XLogP5.36
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine?
The IUPAC name of 2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine (CID 11843178) is 2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine.
What is the SMILES notation for 2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine?
The canonical SMILES for 2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine is Cc1cn(CCN(CCn2cc(C)c3cccnc32)CCn2cc(C)c3cccnc32)c2ncccc12.
What is the InChIKey of 2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine?
The InChIKey is NKHIFNUXUMWMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7/c1-22-19-35(28-25(22)7-4-10-31-28)16-13-34(14-17-36-20-23(2)26-8-5-11-32-29(26)36)15-18-37-21-24(3)27-9-6-12-33-30(27)37/h4-12,19-21H,13-18H2,1-3H3.
What are the key properties of 2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine?
2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine has a molecular weight of 491.64 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)-N,N-bis[2-(3-methylpyrrolo[2,3-b]pyridin-1-yl)ethyl]ethanamine is sourced from PubChem (CID 11843178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).