1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate

C32H34ClN7O7S2 — CID 66885033

IUPAC1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]cc(Cl)c23)CC1.NS(=O)(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C24H26ClN5O5S.C8H8N2O2S/c1-35-24(32)16-7-11-30(12-8-16)23(31)20(9-13-29-10-3-4-17(29)14-26)28-36(33,34)21-6-2-5-19-22(21)18(25)15-27-19;9-13(11,12)8-3-1-2-7-6(8)4-5-10-7/h2-6,10,15-16,20,27-28H,7-9,11-13H2,1H3;1-5,10H,(H2,9,11,12)
InChIKeyAZJWQCAHHVLVRJ-UHFFFAOYSA-N
MW728.25 g/mol
LogP3.46
Rot. Bonds9

About 1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate

1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate (PubChem CID 66885033) has the molecular formula C32H34ClN7O7S2 and a molecular weight of 728.25 g/mol. Its IUPAC name is 1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate
PubChem CID66885033
Molecular FormulaC32H34ClN7O7S2
Molecular Weight728.25 g/mol
Exact Mass727.16
IUPAC Name1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]cc(Cl)c23)CC1.NS(=O)(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C24H26ClN5O5S.C8H8N2O2S/c1-35-24(32)16-7-11-30(12-8-16)23(31)20(9-13-29-10-3-4-17(29)14-26)28-36(33,34)21-6-2-5-19-22(21)18(25)15-27-19;9-13(11,12)8-3-1-2-7-6(8)4-5-10-7/h2-6,10,15-16,20,27-28H,7-9,11-13H2,1H3;1-5,10H,(H2,9,11,12)
InChIKeyAZJWQCAHHVLVRJ-UHFFFAOYSA-N
XLogP3.46
TPSA213.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.25
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate?
The IUPAC name of 1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate (CID 66885033) is 1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate.
What is the SMILES notation for 1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate?
The canonical SMILES for 1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]cc(Cl)c23)CC1.NS(=O)(=O)c1cccc2[nH]ccc12.
What is the InChIKey of 1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate?
The InChIKey is AZJWQCAHHVLVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O5S.C8H8N2O2S/c1-35-24(32)16-7-11-30(12-8-16)23(31)20(9-13-29-10-3-4-17(29)14-26)28-36(33,34)21-6-2-5-19-22(21)18(25)15-27-19;9-13(11,12)8-3-1-2-7-6(8)4-5-10-7/h2-6,10,15-16,20,27-28H,7-9,11-13H2,1H3;1-5,10H,(H2,9,11,12).
What are the key properties of 1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate?
1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate has a molecular weight of 728.25 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 66885033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).