N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide

C51H48N8O4S2 — CID 162743393

IUPACN-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide
SMILESCn1cc(C(CNS(=O)(=O)c2ccc3cc[nH]c3c2)NCc2ccc(-c3cc4ccc(S(=O)(=O)NCC(Nc5ccccc5)c5cn(C)c6ccccc56)cc4[nH]3)cc2)c2ccccc21
InChIInChI=1S/C51H48N8O4S2/c1-58-32-43(41-12-6-8-14-50(41)58)48(30-54-64(60,61)39-22-20-36-24-25-52-45(36)27-39)53-29-34-16-18-35(19-17-34)46-26-37-21-23-40(28-47(37)57-46)65(62,63)55-31-49(56-38-10-4-3-5-11-38)44-33-59(2)51-15-9-7-13-42(44)51/h3-28,32-33,48-49,52-57H,29-31H2,1-2H3
InChIKeyKOLPADSQSYHNAF-UHFFFAOYSA-N
MW901.13 g/mol
LogP9.24
Rot. Bonds16

About N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide

N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide (PubChem CID 162743393) has the molecular formula C51H48N8O4S2 and a molecular weight of 901.13 g/mol. Its IUPAC name is N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide
PubChem CID162743393
Molecular FormulaC51H48N8O4S2
Molecular Weight901.13 g/mol
Exact Mass900.32
IUPAC NameN-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide
SMILESCn1cc(C(CNS(=O)(=O)c2ccc3cc[nH]c3c2)NCc2ccc(-c3cc4ccc(S(=O)(=O)NCC(Nc5ccccc5)c5cn(C)c6ccccc56)cc4[nH]3)cc2)c2ccccc21
InChIInChI=1S/C51H48N8O4S2/c1-58-32-43(41-12-6-8-14-50(41)58)48(30-54-64(60,61)39-22-20-36-24-25-52-45(36)27-39)53-29-34-16-18-35(19-17-34)46-26-37-21-23-40(28-47(37)57-46)65(62,63)55-31-49(56-38-10-4-3-5-11-38)44-33-59(2)51-15-9-7-13-42(44)51/h3-28,32-33,48-49,52-57H,29-31H2,1-2H3
InChIKeyKOLPADSQSYHNAF-UHFFFAOYSA-N
XLogP9.24
TPSA157.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.13
LogP ≤ 59.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide with MolForge

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Related Compounds

N-[2-(methylamino)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 162743480
N-[2-(azetidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 170162701
N-[2-(1-methylindol-3-yl)-2-[methyl(propyl)amino]ethyl]-1H-indole-6-sulfonamide
CID 170274125
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 167001565
N-[(2R)-2-[(3R)-3-methoxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 162743399
N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 170161725
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3-fluorobenzenesulfonamide
CID 90490875
N-[2-(dimethylamino)-2-quinolin-8-ylethyl]-1H-indole-6-sulfonamide
CID 167001344
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90490882
N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide
CID 162743412
3,5-difluoro-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 90535169
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 71780339

Frequently Asked Questions

What is the IUPAC name of N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide?
The IUPAC name of N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide (CID 162743393) is N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide.
What is the SMILES notation for N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide?
The canonical SMILES for N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide is Cn1cc(C(CNS(=O)(=O)c2ccc3cc[nH]c3c2)NCc2ccc(-c3cc4ccc(S(=O)(=O)NCC(Nc5ccccc5)c5cn(C)c6ccccc56)cc4[nH]3)cc2)c2ccccc21.
What is the InChIKey of N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide?
The InChIKey is KOLPADSQSYHNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N8O4S2/c1-58-32-43(41-12-6-8-14-50(41)58)48(30-54-64(60,61)39-22-20-36-24-25-52-45(36)27-39)53-29-34-16-18-35(19-17-34)46-26-37-21-23-40(28-47(37)57-46)65(62,63)55-31-49(56-38-10-4-3-5-11-38)44-33-59(2)51-15-9-7-13-42(44)51/h3-28,32-33,48-49,52-57H,29-31H2,1-2H3.
What are the key properties of N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide?
N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide has a molecular weight of 901.13 g/mol, XLogP of 9.24, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide is sourced from PubChem (CID 162743393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).