2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide

C26H21N5O3 — CID 173108699

IUPAC2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide
SMILESNc1ccccc1C(=O)NCCc1ccc2[nH]c3nc(-c4cccc([N+](=O)[O-])c4)ccc3c2c1
InChIInChI=1S/C26H21N5O3/c27-22-7-2-1-6-20(22)26(32)28-13-12-16-8-10-24-21(14-16)19-9-11-23(29-25(19)30-24)17-4-3-5-18(15-17)31(33)34/h1-11,14-15H,12-13,27H2,(H,28,32)(H,29,30)
InChIKeyKEZPAJWJSZXKLA-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.85
Rot. Bonds6

About 2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide

2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide (PubChem CID 173108699) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide
PubChem CID173108699
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide
SMILESNc1ccccc1C(=O)NCCc1ccc2[nH]c3nc(-c4cccc([N+](=O)[O-])c4)ccc3c2c1
InChIInChI=1S/C26H21N5O3/c27-22-7-2-1-6-20(22)26(32)28-13-12-16-8-10-24-21(14-16)19-9-11-23(29-25(19)30-24)17-4-3-5-18(15-17)31(33)34/h1-11,14-15H,12-13,27H2,(H,28,32)(H,29,30)
InChIKeyKEZPAJWJSZXKLA-UHFFFAOYSA-N
XLogP4.85
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide?
The IUPAC name of 2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide (CID 173108699) is 2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide.
What is the SMILES notation for 2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide?
The canonical SMILES for 2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide is Nc1ccccc1C(=O)NCCc1ccc2[nH]c3nc(-c4cccc([N+](=O)[O-])c4)ccc3c2c1.
What is the InChIKey of 2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide?
The InChIKey is KEZPAJWJSZXKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c27-22-7-2-1-6-20(22)26(32)28-13-12-16-8-10-24-21(14-16)19-9-11-23(29-25(19)30-24)17-4-3-5-18(15-17)31(33)34/h1-11,14-15H,12-13,27H2,(H,28,32)(H,29,30).
What are the key properties of 2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide?
2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide has a molecular weight of 451.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[2-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide is sourced from PubChem (CID 173108699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).