N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide

C25H31BrN4O — CID 58281320

IUPACN-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide
SMILESCc1cc(N2CCC(CCNC=O)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C25H31BrN4O/c1-16-11-21(26)12-17(2)24(16)30-14-18(3)23-22(13-19(4)28-25(23)30)29-9-6-20(7-10-29)5-8-27-15-31/h11-15,20H,5-10H2,1-4H3,(H,27,31)
InChIKeyBDHLFKZYLATUJB-UHFFFAOYSA-N
MW483.45 g/mol
LogP5.37
Rot. Bonds6

About N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide

N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide (PubChem CID 58281320) has the molecular formula C25H31BrN4O and a molecular weight of 483.45 g/mol. Its IUPAC name is N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide
PubChem CID58281320
Molecular FormulaC25H31BrN4O
Molecular Weight483.45 g/mol
Exact Mass482.17
IUPAC NameN-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide
SMILESCc1cc(N2CCC(CCNC=O)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C25H31BrN4O/c1-16-11-21(26)12-17(2)24(16)30-14-18(3)23-22(13-19(4)28-25(23)30)29-9-6-20(7-10-29)5-8-27-15-31/h11-15,20H,5-10H2,1-4H3,(H,27,31)
InChIKeyBDHLFKZYLATUJB-UHFFFAOYSA-N
XLogP5.37
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide?
The IUPAC name of N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide (CID 58281320) is N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide.
What is the SMILES notation for N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide?
The canonical SMILES for N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide is Cc1cc(N2CCC(CCNC=O)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.
What is the InChIKey of N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide?
The InChIKey is BDHLFKZYLATUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O/c1-16-11-21(26)12-17(2)24(16)30-14-18(3)23-22(13-19(4)28-25(23)30)29-9-6-20(7-10-29)5-8-27-15-31/h11-15,20H,5-10H2,1-4H3,(H,27,31).
What are the key properties of N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide?
N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide has a molecular weight of 483.45 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl]formamide is sourced from PubChem (CID 58281320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).