2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide

C27H32N6O4 — CID 87461512

IUPAC2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide
SMILESCc1cccc(-c2ccc3[nH]c4c(c3c2)CN(c2ncc(C(=O)NO)cn2)CC4)c1.OCCNCCO
InChIInChI=1S/C23H21N5O2.C4H11NO2/c1-14-3-2-4-15(9-14)16-5-6-20-18(10-16)19-13-28(8-7-21(19)26-20)23-24-11-17(12-25-23)22(29)27-30;6-3-1-5-2-4-7/h2-6,9-12,26,30H,7-8,13H2,1H3,(H,27,29);5-7H,1-4H2
InChIKeyGZJDGOIFWYJLRN-UHFFFAOYSA-N
MW504.59 g/mol
LogP2.18
Rot. Bonds7

About 2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide

2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide (PubChem CID 87461512) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide
PubChem CID87461512
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Name2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide
SMILESCc1cccc(-c2ccc3[nH]c4c(c3c2)CN(c2ncc(C(=O)NO)cn2)CC4)c1.OCCNCCO
InChIInChI=1S/C23H21N5O2.C4H11NO2/c1-14-3-2-4-15(9-14)16-5-6-20-18(10-16)19-13-28(8-7-21(19)26-20)23-24-11-17(12-25-23)22(29)27-30;6-3-1-5-2-4-7/h2-6,9-12,26,30H,7-8,13H2,1H3,(H,27,29);5-7H,1-4H2
InChIKeyGZJDGOIFWYJLRN-UHFFFAOYSA-N
XLogP2.18
TPSA146.63 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 52.18
H-Bond Donors ≤ 56
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'}, {'alert_name': 'hydroxamic_acid', '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 2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide (CID 87461512) is 2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide is Cc1cccc(-c2ccc3[nH]c4c(c3c2)CN(c2ncc(C(=O)NO)cn2)CC4)c1.OCCNCCO.
What is the InChIKey of 2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide?
The InChIKey is GZJDGOIFWYJLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2.C4H11NO2/c1-14-3-2-4-15(9-14)16-5-6-20-18(10-16)19-13-28(8-7-21(19)26-20)23-24-11-17(12-25-23)22(29)27-30;6-3-1-5-2-4-7/h2-6,9-12,26,30H,7-8,13H2,1H3,(H,27,29);5-7H,1-4H2.
What are the key properties of 2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide?
2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 2.18, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)ethanol;N-hydroxy-2-[8-(3-methylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 87461512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).