N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine

C21H18ClN3O — CID 161126434

IUPACN-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine
SMILESCC(Oc1ccc(NC2=NCc3cccnc32)cc1Cl)c1ccccc1
InChIInChI=1S/C21H18ClN3O/c1-14(15-6-3-2-4-7-15)26-19-10-9-17(12-18(19)22)25-21-20-16(13-24-21)8-5-11-23-20/h2-12,14H,13H2,1H3,(H,24,25)
InChIKeyCXSSXGPVKQNEQP-UHFFFAOYSA-N
MW363.85 g/mol
LogP5.25
Rot. Bonds4

About N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine

N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine (PubChem CID 161126434) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine
PubChem CID161126434
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC NameN-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine
SMILESCC(Oc1ccc(NC2=NCc3cccnc32)cc1Cl)c1ccccc1
InChIInChI=1S/C21H18ClN3O/c1-14(15-6-3-2-4-7-15)26-19-10-9-17(12-18(19)22)25-21-20-16(13-24-21)8-5-11-23-20/h2-12,14H,13H2,1H3,(H,24,25)
InChIKeyCXSSXGPVKQNEQP-UHFFFAOYSA-N
XLogP5.25
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.85
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine
CID 160747905
1-methyl-3-(pyridin-2-ylmethoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine
CID 157220035
3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine
CID 158510489
1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine
CID 158904621
3-[3-chloro-4-(1-phenylethoxy)phenyl]butanamide
CID 70421395
(5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224599
N-(3-chloro-4-propan-2-yloxyphenyl)-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 39584681
3-chloro-4-ethoxy-N-(1-pyridin-2-ylethyl)aniline
CID 54863996
3,6-dichloro-4-(1-phenylethoxy)-1H-pyrrolo[2,3-b]pyridine
CID 166675788
2-chloro-5-methyl-4-(1-phenylethoxy)aniline
CID 115555256
(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
N-[[2-(1-phenylethoxy)-3-pyridinyl]methyl]cyclopropanamine
CID 62291950

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine?
The IUPAC name of N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine (CID 161126434) is N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine.
What is the SMILES notation for N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine?
The canonical SMILES for N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine is CC(Oc1ccc(NC2=NCc3cccnc32)cc1Cl)c1ccccc1.
What is the InChIKey of N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine?
The InChIKey is CXSSXGPVKQNEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-14(15-6-3-2-4-7-15)26-19-10-9-17(12-18(19)22)25-21-20-16(13-24-21)8-5-11-23-20/h2-12,14H,13H2,1H3,(H,24,25).
What are the key properties of N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine?
N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine has a molecular weight of 363.85 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 161126434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).