17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one

C32H28FN7O4S — CID 67317176

IUPAC17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c2nc(Nc2ccc4c(c2)N(C(=O)CN(C)C)CC4)n2c(=O)c4c(F)cccc4nc32)cc1
InChIInChI=1S/C32H28FN7O4S/c1-19-7-11-22(12-8-19)45(43,44)39-16-14-23-29(39)36-32(40-30(23)35-25-6-4-5-24(33)28(25)31(40)42)34-21-10-9-20-13-15-38(26(20)17-21)27(41)18-37(2)3/h4-12,14,16-17H,13,15,18H2,1-3H3,(H,34,36)
InChIKeyVYWMDJSGXHZBCM-UHFFFAOYSA-N
MW625.69 g/mol
LogP4.08
Rot. Bonds6

About 17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one

17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one (PubChem CID 67317176) has the molecular formula C32H28FN7O4S and a molecular weight of 625.69 g/mol. Its IUPAC name is 17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one.

Molecular Properties

Compound Name17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one
PubChem CID67317176
Molecular FormulaC32H28FN7O4S
Molecular Weight625.69 g/mol
Exact Mass625.19
IUPAC Name17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c2nc(Nc2ccc4c(c2)N(C(=O)CN(C)C)CC4)n2c(=O)c4c(F)cccc4nc32)cc1
InChIInChI=1S/C32H28FN7O4S/c1-19-7-11-22(12-8-19)45(43,44)39-16-14-23-29(39)36-32(40-30(23)35-25-6-4-5-24(33)28(25)31(40)42)34-21-10-9-20-13-15-38(26(20)17-21)27(41)18-37(2)3/h4-12,14,16-17H,13,15,18H2,1-3H3,(H,34,36)
InChIKeyVYWMDJSGXHZBCM-UHFFFAOYSA-N
XLogP4.08
TPSA121.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.69
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one?
The IUPAC name of 17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one (CID 67317176) is 17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one.
What is the SMILES notation for 17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one?
The canonical SMILES for 17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one is Cc1ccc(S(=O)(=O)n2ccc3c2nc(Nc2ccc4c(c2)N(C(=O)CN(C)C)CC4)n2c(=O)c4c(F)cccc4nc32)cc1.
What is the InChIKey of 17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one?
The InChIKey is VYWMDJSGXHZBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O4S/c1-19-7-11-22(12-8-19)45(43,44)39-16-14-23-29(39)36-32(40-30(23)35-25-6-4-5-24(33)28(25)31(40)42)34-21-10-9-20-13-15-38(26(20)17-21)27(41)18-37(2)3/h4-12,14,16-17H,13,15,18H2,1-3H3,(H,34,36).
What are the key properties of 17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one?
17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one has a molecular weight of 625.69 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one is sourced from PubChem (CID 67317176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).