N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide

C30H31N5O3 — CID 22410654

IUPACN-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cn(CCCN3CCCCC3)c2c1
InChIInChI=1S/C30H31N5O3/c1-19(36)32-20-10-11-22-24(18-35(26(22)16-20)15-7-14-34-12-5-2-6-13-34)28-27(29(37)33-30(28)38)23-17-31-25-9-4-3-8-21(23)25/h3-4,8-11,16-18,31H,2,5-7,12-15H2,1H3,(H,32,36)(H,33,37,38)
InChIKeyGLKOTTDJCUJNEY-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.52
Rot. Bonds7

About N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide

N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide (PubChem CID 22410654) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide
PubChem CID22410654
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC NameN-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cn(CCCN3CCCCC3)c2c1
InChIInChI=1S/C30H31N5O3/c1-19(36)32-20-10-11-22-24(18-35(26(22)16-20)15-7-14-34-12-5-2-6-13-34)28-27(29(37)33-30(28)38)23-17-31-25-9-4-3-8-21(23)25/h3-4,8-11,16-18,31H,2,5-7,12-15H2,1H3,(H,32,36)(H,33,37,38)
InChIKeyGLKOTTDJCUJNEY-UHFFFAOYSA-N
XLogP4.52
TPSA99.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide?
The IUPAC name of N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide (CID 22410654) is N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide.
What is the SMILES notation for N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide?
The canonical SMILES for N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide is CC(=O)Nc1ccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cn(CCCN3CCCCC3)c2c1.
What is the InChIKey of N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide?
The InChIKey is GLKOTTDJCUJNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-19(36)32-20-10-11-22-24(18-35(26(22)16-20)15-7-14-34-12-5-2-6-13-34)28-27(29(37)33-30(28)38)23-17-31-25-9-4-3-8-21(23)25/h3-4,8-11,16-18,31H,2,5-7,12-15H2,1H3,(H,32,36)(H,33,37,38).
What are the key properties of N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide?
N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide has a molecular weight of 509.61 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide is sourced from PubChem (CID 22410654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).