17-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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

C33H29F2N7O5S — CID 67316666

IUPAC17-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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
SMILESCOc1cc2c(cc1Nc1nc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c3nc4cc(F)cc(F)c4c(=O)n13)N(C(=O)CN(C)C)CC2
InChIInChI=1S/C33H29F2N7O5S/c1-18-5-7-21(8-6-18)48(45,46)41-12-10-22-30(41)38-33(42-31(22)36-25-15-20(34)14-23(35)29(25)32(42)44)37-24-16-26-19(13-27(24)47-4)9-11-40(26)28(43)17-39(2)3/h5-8,10,12-16H,9,11,17H2,1-4H3,(H,37,38)
InChIKeyQRJOTRWOGLXEGY-UHFFFAOYSA-N
MW673.70 g/mol
LogP4.22
Rot. Bonds7

About 17-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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 67316666) has the molecular formula C33H29F2N7O5S and a molecular weight of 673.70 g/mol. Its IUPAC name is 17-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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 CID67316666
Molecular FormulaC33H29F2N7O5S
Molecular Weight673.70 g/mol
Exact Mass673.19
IUPAC Name17-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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
SMILESCOc1cc2c(cc1Nc1nc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c3nc4cc(F)cc(F)c4c(=O)n13)N(C(=O)CN(C)C)CC2
InChIInChI=1S/C33H29F2N7O5S/c1-18-5-7-21(8-6-18)48(45,46)41-12-10-22-30(41)38-33(42-31(22)36-25-15-20(34)14-23(35)29(25)32(42)44)37-24-16-26-19(13-27(24)47-4)9-11-40(26)28(43)17-39(2)3/h5-8,10,12-16H,9,11,17H2,1-4H3,(H,37,38)
InChIKeyQRJOTRWOGLXEGY-UHFFFAOYSA-N
XLogP4.22
TPSA131.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.70
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 17-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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 67316666) is 17-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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 COc1cc2c(cc1Nc1nc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c3nc4cc(F)cc(F)c4c(=O)n13)N(C(=O)CN(C)C)CC2.
What is the InChIKey of 17-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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 QRJOTRWOGLXEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N7O5S/c1-18-5-7-21(8-6-18)48(45,46)41-12-10-22-30(41)38-33(42-31(22)36-25-15-20(34)14-23(35)29(25)32(42)44)37-24-16-26-19(13-27(24)47-4)9-11-40(26)28(43)17-39(2)3/h5-8,10,12-16H,9,11,17H2,1-4H3,(H,37,38).
What are the key properties of 17-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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 673.70 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-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 67316666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).