2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide

C37H43FN8O5S — CID 136638367

IUPAC2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide
SMILESC=C(Nc1cc2c(cc1OC)CCN2C(=O)CN(C)C)Nc1c(/C(N)=N\c2cccc(F)c2C(=O)NC(C)C)ccn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H43FN8O5S/c1-22(2)40-37(48)34-28(38)9-8-10-29(34)43-35(39)27-16-18-46(52(49,50)26-13-11-23(3)12-14-26)36(27)42-24(4)41-30-20-31-25(19-32(30)51-7)15-17-45(31)33(47)21-44(5)6/h8-14,16,18-20,22,41-42H,4,15,17,21H2,1-3,5-7H3,(H2,39,43)(H,40,48)
InChIKeySIHOYBYEDJUIMW-UHFFFAOYSA-N
MW730.87 g/mol
LogP4.80
Rot. Bonds13

About 2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide

2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide (PubChem CID 136638367) has the molecular formula C37H43FN8O5S and a molecular weight of 730.87 g/mol. Its IUPAC name is 2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide
PubChem CID136638367
Molecular FormulaC37H43FN8O5S
Molecular Weight730.87 g/mol
Exact Mass730.31
IUPAC Name2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide
SMILESC=C(Nc1cc2c(cc1OC)CCN2C(=O)CN(C)C)Nc1c(/C(N)=N\c2cccc(F)c2C(=O)NC(C)C)ccn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H43FN8O5S/c1-22(2)40-37(48)34-28(38)9-8-10-29(34)43-35(39)27-16-18-46(52(49,50)26-13-11-23(3)12-14-26)36(27)42-24(4)41-30-20-31-25(19-32(30)51-7)15-17-45(31)33(47)21-44(5)6/h8-14,16,18-20,22,41-42H,4,15,17,21H2,1-3,5-7H3,(H2,39,43)(H,40,48)
InChIKeySIHOYBYEDJUIMW-UHFFFAOYSA-N
XLogP4.80
TPSA163.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.87
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide with MolForge

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Related Compounds

2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide
CID 143761131
3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 90904199
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
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 59441745
6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide
CID 123677321
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide
CID 123924017
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
2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 176892892
N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
CID 69092977
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 59442003
2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 138721256
1-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 43900934

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide (CID 136638367) is 2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide is C=C(Nc1cc2c(cc1OC)CCN2C(=O)CN(C)C)Nc1c(/C(N)=N\c2cccc(F)c2C(=O)NC(C)C)ccn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide?
The InChIKey is SIHOYBYEDJUIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN8O5S/c1-22(2)40-37(48)34-28(38)9-8-10-29(34)43-35(39)27-16-18-46(52(49,50)26-13-11-23(3)12-14-26)36(27)42-24(4)41-30-20-31-25(19-32(30)51-7)15-17-45(31)33(47)21-44(5)6/h8-14,16,18-20,22,41-42H,4,15,17,21H2,1-3,5-7H3,(H2,39,43)(H,40,48).
What are the key properties of 2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide?
2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide has a molecular weight of 730.87 g/mol, XLogP of 4.80, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[2-[1-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]ethenylamino]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methylidene]amino]-6-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 136638367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).