N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide

C45H49FN8O4S2 — CID 162743369

IUPACN-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide
SMILESCCN(C)C(CNS(=O)(=O)c1ccc2cc(-c3ccc4c(c3)c(C(CNS(=O)(=O)c3ccc5cc[nH]c5c3)N3CC[C@H](F)C3)cn4C)[nH]c2c1)c1cn(C)c2ccccc12
InChIInChI=1S/C45H49FN8O4S2/c1-5-51(2)44(37-27-52(3)42-9-7-6-8-35(37)42)24-48-60(57,58)34-14-11-31-21-40(50-41(31)23-34)30-12-15-43-36(20-30)38(28-53(43)4)45(54-19-17-32(46)26-54)25-49-59(55,56)33-13-10-29-16-18-47-39(29)22-33/h6-16,18,20-23,27-28,32,44-45,47-50H,5,17,19,24-26H2,1-4H3/t32-,44?,45?/m0/s1
InChIKeyBNAULSZRQCULOS-CGFOFBHBSA-N
MW849.07 g/mol
LogP7.33
Rot. Bonds14

About N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide

N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide (PubChem CID 162743369) has the molecular formula C45H49FN8O4S2 and a molecular weight of 849.07 g/mol. Its IUPAC name is N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide
PubChem CID162743369
Molecular FormulaC45H49FN8O4S2
Molecular Weight849.07 g/mol
Exact Mass848.33
IUPAC NameN-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide
SMILESCCN(C)C(CNS(=O)(=O)c1ccc2cc(-c3ccc4c(c3)c(C(CNS(=O)(=O)c3ccc5cc[nH]c5c3)N3CC[C@H](F)C3)cn4C)[nH]c2c1)c1cn(C)c2ccccc12
InChIInChI=1S/C45H49FN8O4S2/c1-5-51(2)44(37-27-52(3)42-9-7-6-8-35(37)42)24-48-60(57,58)34-14-11-31-21-40(50-41(31)23-34)30-12-15-43-36(20-30)38(28-53(43)4)45(54-19-17-32(46)26-54)25-49-59(55,56)33-13-10-29-16-18-47-39(29)22-33/h6-16,18,20-23,27-28,32,44-45,47-50H,5,17,19,24-26H2,1-4H3/t32-,44?,45?/m0/s1
InChIKeyBNAULSZRQCULOS-CGFOFBHBSA-N
XLogP7.33
TPSA140.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.07
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide?
The IUPAC name of N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide (CID 162743369) is N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide.
What is the SMILES notation for N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide?
The canonical SMILES for N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide is CCN(C)C(CNS(=O)(=O)c1ccc2cc(-c3ccc4c(c3)c(C(CNS(=O)(=O)c3ccc5cc[nH]c5c3)N3CC[C@H](F)C3)cn4C)[nH]c2c1)c1cn(C)c2ccccc12.
What is the InChIKey of N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide?
The InChIKey is BNAULSZRQCULOS-CGFOFBHBSA-N. The full InChI is InChI=1S/C45H49FN8O4S2/c1-5-51(2)44(37-27-52(3)42-9-7-6-8-35(37)42)24-48-60(57,58)34-14-11-31-21-40(50-41(31)23-34)30-12-15-43-36(20-30)38(28-53(43)4)45(54-19-17-32(46)26-54)25-49-59(55,56)33-13-10-29-16-18-47-39(29)22-33/h6-16,18,20-23,27-28,32,44-45,47-50H,5,17,19,24-26H2,1-4H3/t32-,44?,45?/m0/s1.
What are the key properties of N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide?
N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide has a molecular weight of 849.07 g/mol, XLogP of 7.33, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl(methyl)amino]-2-(1-methylindol-3-yl)ethyl]-2-[3-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(1H-indol-6-ylsulfonylamino)ethyl]-1-methylindol-5-yl]-1H-indole-6-sulfonamide is sourced from PubChem (CID 162743369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).