N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide

C19H26BrN3O2 — CID 124564972

IUPACN-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide
SMILESC[C@H](O)Cn1cc(NC(=O)CC2CCCCCC2)c2c(Br)ccnc21
InChIInChI=1S/C19H26BrN3O2/c1-13(24)11-23-12-16(18-15(20)8-9-21-19(18)23)22-17(25)10-14-6-4-2-3-5-7-14/h8-9,12-14,24H,2-7,10-11H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyYHSFNEREALZUKL-ZDUSSCGKSA-N
MW408.34 g/mol
LogP4.48
Rot. Bonds5

About N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide

N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide (PubChem CID 124564972) has the molecular formula C19H26BrN3O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide
PubChem CID124564972
Molecular FormulaC19H26BrN3O2
Molecular Weight408.34 g/mol
Exact Mass407.12
IUPAC NameN-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide
SMILESC[C@H](O)Cn1cc(NC(=O)CC2CCCCCC2)c2c(Br)ccnc21
InChIInChI=1S/C19H26BrN3O2/c1-13(24)11-23-12-16(18-15(20)8-9-21-19(18)23)22-17(25)10-14-6-4-2-3-5-7-14/h8-9,12-14,24H,2-7,10-11H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyYHSFNEREALZUKL-ZDUSSCGKSA-N
XLogP4.48
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide?
The IUPAC name of N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide (CID 124564972) is N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide.
What is the SMILES notation for N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide?
The canonical SMILES for N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide is C[C@H](O)Cn1cc(NC(=O)CC2CCCCCC2)c2c(Br)ccnc21.
What is the InChIKey of N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide?
The InChIKey is YHSFNEREALZUKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26BrN3O2/c1-13(24)11-23-12-16(18-15(20)8-9-21-19(18)23)22-17(25)10-14-6-4-2-3-5-7-14/h8-9,12-14,24H,2-7,10-11H2,1H3,(H,22,25)/t13-/m0/s1.
What are the key properties of N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide?
N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide has a molecular weight of 408.34 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2S)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cycloheptylacetamide is sourced from PubChem (CID 124564972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).