[1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone

C29H34N4O2 — CID 123334313

IUPAC[1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone
SMILESCc1ccc(CCc2ccc3c(c2)C(C)(C)CN3C(=O)C2CC(O)N(c3cccc(N)c3)C2)cn1
InChIInChI=1S/C29H34N4O2/c1-19-7-8-21(16-31-19)10-9-20-11-12-26-25(13-20)29(2,3)18-33(26)28(35)22-14-27(34)32(17-22)24-6-4-5-23(30)15-24/h4-8,11-13,15-16,22,27,34H,9-10,14,17-18,30H2,1-3H3
InChIKeySHZDTANSCDVIQE-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.23
Rot. Bonds5

About [1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone

[1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone (PubChem CID 123334313) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is [1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone
PubChem CID123334313
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name[1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone
SMILESCc1ccc(CCc2ccc3c(c2)C(C)(C)CN3C(=O)C2CC(O)N(c3cccc(N)c3)C2)cn1
InChIInChI=1S/C29H34N4O2/c1-19-7-8-21(16-31-19)10-9-20-11-12-26-25(13-20)29(2,3)18-33(26)28(35)22-14-27(34)32(17-22)24-6-4-5-23(30)15-24/h4-8,11-13,15-16,22,27,34H,9-10,14,17-18,30H2,1-3H3
InChIKeySHZDTANSCDVIQE-UHFFFAOYSA-N
XLogP4.23
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone?
The IUPAC name of [1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone (CID 123334313) is [1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone.
What is the SMILES notation for [1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone?
The canonical SMILES for [1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone is Cc1ccc(CCc2ccc3c(c2)C(C)(C)CN3C(=O)C2CC(O)N(c3cccc(N)c3)C2)cn1.
What is the InChIKey of [1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone?
The InChIKey is SHZDTANSCDVIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-19-7-8-21(16-31-19)10-9-20-11-12-26-25(13-20)29(2,3)18-33(26)28(35)22-14-27(34)32(17-22)24-6-4-5-23(30)15-24/h4-8,11-13,15-16,22,27,34H,9-10,14,17-18,30H2,1-3H3.
What are the key properties of [1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone?
[1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone has a molecular weight of 470.62 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone is sourced from PubChem (CID 123334313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).