N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine

C21H18N4O2 — CID 46817468

IUPACN-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCC(c2ccccc2)c2c[nH]c3ccccc23)nc1
InChIInChI=1S/C21H18N4O2/c26-25(27)16-10-11-21(23-12-16)24-13-18(15-6-2-1-3-7-15)19-14-22-20-9-5-4-8-17(19)20/h1-12,14,18,22H,13H2,(H,23,24)
InChIKeyXSAZCLKMTCHFNS-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.72
Rot. Bonds6

About N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine

N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine (PubChem CID 46817468) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine
PubChem CID46817468
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC NameN-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCC(c2ccccc2)c2c[nH]c3ccccc23)nc1
InChIInChI=1S/C21H18N4O2/c26-25(27)16-10-11-21(23-12-16)24-13-18(15-6-2-1-3-7-15)19-14-22-20-9-5-4-8-17(19)20/h1-12,14,18,22H,13H2,(H,23,24)
InChIKeyXSAZCLKMTCHFNS-UHFFFAOYSA-N
XLogP4.72
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]amino]pyridine-3-carbonitrile
CID 93250153
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine
CID 9112683
N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
CID 63120270
N-[2-(1H-indol-3-yl)-2-phenylethyl]pyrimidin-2-amine
CID 55346930
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine
CID 9112682
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113380
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113383
N-[(E)-1H-indol-3-ylmethylideneamino]-5-nitropyridin-2-amine
CID 135549675
2-[[2-(1H-indol-3-yl)-2-phenylethyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55351244
1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008
4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide
CID 46533478

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine (CID 46817468) is N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCC(c2ccccc2)c2c[nH]c3ccccc23)nc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine?
The InChIKey is XSAZCLKMTCHFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c26-25(27)16-10-11-21(23-12-16)24-13-18(15-6-2-1-3-7-15)19-14-22-20-9-5-4-8-17(19)20/h1-12,14,18,22H,13H2,(H,23,24).
What are the key properties of N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine?
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine has a molecular weight of 358.40 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 46817468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).