7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol

C30H34FN3O3 — CID 176931745

IUPAC7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol
SMILESCN1CCN(c2cccc(O)c2)CC1.COc1ccccc1-c1cc(C(C)C)c(F)c2[nH]c(C=O)cc12
InChIInChI=1S/C19H18FNO2.C11H16N2O/c1-11(2)14-9-15(13-6-4-5-7-17(13)23-3)16-8-12(10-22)21-19(16)18(14)20;1-12-5-7-13(8-6-12)10-3-2-4-11(14)9-10/h4-11,21H,1-3H3;2-4,9,14H,5-8H2,1H3
InChIKeyUVSKAVYTTZLMJB-UHFFFAOYSA-N
MW503.62 g/mol
LogP6.06
Rot. Bonds5

About 7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol

7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol (PubChem CID 176931745) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is 7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol.

Molecular Properties

Compound Name7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol
PubChem CID176931745
Molecular FormulaC30H34FN3O3
Molecular Weight503.62 g/mol
Exact Mass503.26
IUPAC Name7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol
SMILESCN1CCN(c2cccc(O)c2)CC1.COc1ccccc1-c1cc(C(C)C)c(F)c2[nH]c(C=O)cc12
InChIInChI=1S/C19H18FNO2.C11H16N2O/c1-11(2)14-9-15(13-6-4-5-7-17(13)23-3)16-8-12(10-22)21-19(16)18(14)20;1-12-5-7-13(8-6-12)10-3-2-4-11(14)9-10/h4-11,21H,1-3H3;2-4,9,14H,5-8H2,1H3
InChIKeyUVSKAVYTTZLMJB-UHFFFAOYSA-N
XLogP6.06
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol?
The IUPAC name of 7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol (CID 176931745) is 7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol.
What is the SMILES notation for 7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol?
The canonical SMILES for 7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol is CN1CCN(c2cccc(O)c2)CC1.COc1ccccc1-c1cc(C(C)C)c(F)c2[nH]c(C=O)cc12.
What is the InChIKey of 7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol?
The InChIKey is UVSKAVYTTZLMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2.C11H16N2O/c1-11(2)14-9-15(13-6-4-5-7-17(13)23-3)16-8-12(10-22)21-19(16)18(14)20;1-12-5-7-13(8-6-12)10-3-2-4-11(14)9-10/h4-11,21H,1-3H3;2-4,9,14H,5-8H2,1H3.
What are the key properties of 7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol?
7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol has a molecular weight of 503.62 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbaldehyde;3-(4-methylpiperazin-1-yl)phenol is sourced from PubChem (CID 176931745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).