4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline

C22H22N4O — CID 10309064

IUPAC4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline
SMILESNc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C22H22N4O/c23-18-7-5-15(6-8-18)16-10-20(13-25-11-16)27-14-19(24)9-17-12-26-22-4-2-1-3-21(17)22/h1-8,10-13,19,26H,9,14,23-24H2/t19-/m0/s1
InChIKeyOACNMGJHMSINIK-IBGZPJMESA-N
MW358.45 g/mol
LogP3.76
Rot. Bonds6

About 4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline

4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline (PubChem CID 10309064) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline.

Molecular Properties

Compound Name4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline
PubChem CID10309064
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline
SMILESNc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C22H22N4O/c23-18-7-5-15(6-8-18)16-10-20(13-25-11-16)27-14-19(24)9-17-12-26-22-4-2-1-3-21(17)22/h1-8,10-13,19,26H,9,14,23-24H2/t19-/m0/s1
InChIKeyOACNMGJHMSINIK-IBGZPJMESA-N
XLogP3.76
TPSA89.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-Methoxytryptamine
CID 1833
O-Methylbufotenine
CID 1832
Idalopirdine
CID 21071390
5-Methoxy-N,N-Diisopropyltryptamine
CID 151182
5-Methoxy 3-(1,2,3,6-tetrahydro-4-pyridinyl)1H indole
CID 108029
A-443654
CID 10172943
Abt-107
CID 11151363
Donitriptan
CID 197706
5-Methoxy-N,N-dimethyl-1H-indole-3-methanamine
CID 27965
9-Methoxy-5,11-Dimethyl-6H-Pyrido(4,3-B)Carbazole
CID 72512
5-(Benzyloxy)tryptamine
CID 89576
5-MeO-DALT
CID 50878551

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline?
The IUPAC name of 4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline (CID 10309064) is 4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline.
What is the SMILES notation for 4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline?
The canonical SMILES for 4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline is Nc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1.
What is the InChIKey of 4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline?
The InChIKey is OACNMGJHMSINIK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O/c23-18-7-5-15(6-8-18)16-10-20(13-25-11-16)27-14-19(24)9-17-12-26-22-4-2-1-3-21(17)22/h1-8,10-13,19,26H,9,14,23-24H2/t19-/m0/s1.
What are the key properties of 4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline?
4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline has a molecular weight of 358.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]aniline is sourced from PubChem (CID 10309064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).