N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide

C28H29N5O6S — CID 87316062

IUPACN-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide
SMILESO=C(c1ccccc1)N(Oc1ccc2[nH]ccc2c1)S(=O)(=O)c1ccc(NCCCN2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H29N5O6S/c34-28(21-7-2-1-3-8-21)33(39-23-9-11-25-22(19-23)13-15-30-25)40(37,38)24-10-12-26(27(20-24)32(35)36)29-14-6-18-31-16-4-5-17-31/h1-3,7-13,15,19-20,29-30H,4-6,14,16-18H2
InChIKeyMODPOQSAYQKPIZ-UHFFFAOYSA-N
MW563.64 g/mol
LogP4.80
Rot. Bonds11

About N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide

N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide (PubChem CID 87316062) has the molecular formula C28H29N5O6S and a molecular weight of 563.64 g/mol. Its IUPAC name is N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide
PubChem CID87316062
Molecular FormulaC28H29N5O6S
Molecular Weight563.64 g/mol
Exact Mass563.18
IUPAC NameN-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide
SMILESO=C(c1ccccc1)N(Oc1ccc2[nH]ccc2c1)S(=O)(=O)c1ccc(NCCCN2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H29N5O6S/c34-28(21-7-2-1-3-8-21)33(39-23-9-11-25-22(19-23)13-15-30-25)40(37,38)24-10-12-26(27(20-24)32(35)36)29-14-6-18-31-16-4-5-17-31/h1-3,7-13,15,19-20,29-30H,4-6,14,16-18H2
InChIKeyMODPOQSAYQKPIZ-UHFFFAOYSA-N
XLogP4.80
TPSA137.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide?
The IUPAC name of N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide (CID 87316062) is N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide is O=C(c1ccccc1)N(Oc1ccc2[nH]ccc2c1)S(=O)(=O)c1ccc(NCCCN2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide?
The InChIKey is MODPOQSAYQKPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6S/c34-28(21-7-2-1-3-8-21)33(39-23-9-11-25-22(19-23)13-15-30-25)40(37,38)24-10-12-26(27(20-24)32(35)36)29-14-6-18-31-16-4-5-17-31/h1-3,7-13,15,19-20,29-30H,4-6,14,16-18H2.
What are the key properties of N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide?
N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide has a molecular weight of 563.64 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 87316062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).