N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide

C31H35N5O5S — CID 18784585

IUPACN-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide
SMILESO=C(Cn1c2c(c3ccccc31)CCN(S(=O)(=O)c1ccc(Oc3ccncc3)cc1)C2)NCCCN1CCOCC1
InChIInChI=1S/C31H35N5O5S/c37-31(33-13-3-16-34-18-20-40-21-19-34)23-36-29-5-2-1-4-27(29)28-12-17-35(22-30(28)36)42(38,39)26-8-6-24(7-9-26)41-25-10-14-32-15-11-25/h1-2,4-11,14-15H,3,12-13,16-23H2,(H,33,37)
InChIKeyRRJGZSHGBIZZGN-UHFFFAOYSA-N
MW589.72 g/mol
LogP3.41
Rot. Bonds10

About N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide

N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide (PubChem CID 18784585) has the molecular formula C31H35N5O5S and a molecular weight of 589.72 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide
PubChem CID18784585
Molecular FormulaC31H35N5O5S
Molecular Weight589.72 g/mol
Exact Mass589.24
IUPAC NameN-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide
SMILESO=C(Cn1c2c(c3ccccc31)CCN(S(=O)(=O)c1ccc(Oc3ccncc3)cc1)C2)NCCCN1CCOCC1
InChIInChI=1S/C31H35N5O5S/c37-31(33-13-3-16-34-18-20-40-21-19-34)23-36-29-5-2-1-4-27(29)28-12-17-35(22-30(28)36)42(38,39)26-8-6-24(7-9-26)41-25-10-14-32-15-11-25/h1-2,4-11,14-15H,3,12-13,16-23H2,(H,33,37)
InChIKeyRRJGZSHGBIZZGN-UHFFFAOYSA-N
XLogP3.41
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.72
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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2-(3-bromo-2-methylindol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
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2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
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N-(2-morpholin-4-ylethyl)-2-(4-phenoxyanilino)acetamide
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N-(4-morpholin-4-ylbutyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
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2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 30559058
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
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N-(2-morpholin-4-ylethyl)-4-[4-(2-morpholin-4-ylethylsulfamoyl)phenoxy]benzenesulfonamide
CID 2908203
2-(1-methylindol-4-yl)oxy-N-(3-morpholin-4-ylpropyl)acetamide
CID 110204153
2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide (CID 18784585) is N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide is O=C(Cn1c2c(c3ccccc31)CCN(S(=O)(=O)c1ccc(Oc3ccncc3)cc1)C2)NCCCN1CCOCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide?
The InChIKey is RRJGZSHGBIZZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5S/c37-31(33-13-3-16-34-18-20-40-21-19-34)23-36-29-5-2-1-4-27(29)28-12-17-35(22-30(28)36)42(38,39)26-8-6-24(7-9-26)41-25-10-14-32-15-11-25/h1-2,4-11,14-15H,3,12-13,16-23H2,(H,33,37).
What are the key properties of N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide?
N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide has a molecular weight of 589.72 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide is sourced from PubChem (CID 18784585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).