3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide

C28H35Cl2N3O2 — CID 15104600

IUPAC3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
SMILESCCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H35Cl2N3O2/c1-3-5-9-15-33(16-10-6-4-2)28(35)26(18-21-19-31-25-12-8-7-11-22(21)25)32-27(34)20-13-14-23(29)24(30)17-20/h7-8,11-14,17,19,26,31H,3-6,9-10,15-16,18H2,1-2H3,(H,32,34)/t26-/m0/s1
InChIKeyGYKPTNGWAOXEJF-SANMLTNESA-N
MW516.51 g/mol
LogP7.02
Rot. Bonds13

About 3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide

3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 15104600) has the molecular formula C28H35Cl2N3O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
PubChem CID15104600
Molecular FormulaC28H35Cl2N3O2
Molecular Weight516.51 g/mol
Exact Mass515.21
IUPAC Name3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
SMILESCCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H35Cl2N3O2/c1-3-5-9-15-33(16-10-6-4-2)28(35)26(18-21-19-31-25-12-8-7-11-22(21)25)32-27(34)20-13-14-23(29)24(30)17-20/h7-8,11-14,17,19,26,31H,3-6,9-10,15-16,18H2,1-2H3,(H,32,34)/t26-/m0/s1
InChIKeyGYKPTNGWAOXEJF-SANMLTNESA-N
XLogP7.02
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide (CID 15104600) is 3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide is CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The InChIKey is GYKPTNGWAOXEJF-SANMLTNESA-N. The full InChI is InChI=1S/C28H35Cl2N3O2/c1-3-5-9-15-33(16-10-6-4-2)28(35)26(18-21-19-31-25-12-8-7-11-22(21)25)32-27(34)20-13-14-23(29)24(30)17-20/h7-8,11-14,17,19,26,31H,3-6,9-10,15-16,18H2,1-2H3,(H,32,34)/t26-/m0/s1.
What are the key properties of 3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 516.51 g/mol, XLogP of 7.02, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 15104600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).