3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C28H22ClFN4O2S — CID 162744958

IUPAC3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6ccn(Cc7c[nH]cc7F)c56)c4s3)C(=O)C21
InChIInChI=1S/C28H22ClFN4O2S/c1-28(2)22-23(28)27(36)34(26(22)35)13-17-9-21-25(37-17)18(3-5-32-21)19-8-16(29)7-14-4-6-33(24(14)19)12-15-10-31-11-20(15)30/h3-11,22-23,31H,12-13H2,1-2H3
InChIKeyJCSPVRWHEAVSJY-UHFFFAOYSA-N
MW533.03 g/mol
LogP6.23
Rot. Bonds5

About 3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 162744958) has the molecular formula C28H22ClFN4O2S and a molecular weight of 533.03 g/mol. Its IUPAC name is 3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID162744958
Molecular FormulaC28H22ClFN4O2S
Molecular Weight533.03 g/mol
Exact Mass532.11
IUPAC Name3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6ccn(Cc7c[nH]cc7F)c56)c4s3)C(=O)C21
InChIInChI=1S/C28H22ClFN4O2S/c1-28(2)22-23(28)27(36)34(26(22)35)13-17-9-21-25(37-17)18(3-5-32-21)19-8-16(29)7-14-4-6-33(24(14)19)12-15-10-31-11-20(15)30/h3-11,22-23,31H,12-13H2,1-2H3
InChIKeyJCSPVRWHEAVSJY-UHFFFAOYSA-N
XLogP6.23
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 162744958) is 3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6ccn(Cc7c[nH]cc7F)c56)c4s3)C(=O)C21.
What is the InChIKey of 3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is JCSPVRWHEAVSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O2S/c1-28(2)22-23(28)27(36)34(26(22)35)13-17-9-21-25(37-17)18(3-5-32-21)19-8-16(29)7-14-4-6-33(24(14)19)12-15-10-31-11-20(15)30/h3-11,22-23,31H,12-13H2,1-2H3.
What are the key properties of 3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 533.03 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-1-[(4-fluoro-1H-pyrrol-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 162744958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).