[3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone

C54H54N6O2 — CID 70693944

IUPAC[3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(-c4ccc5c(c4)NC(c4c[nH]c6cc(-c7cccc(C(=O)N8CCC(c9cccc(CN)c9)CC8)c7)ccc46)C5)c3)CC2)c1
InChIInChI=1S/C54H54N6O2/c55-32-35-5-1-7-39(25-35)37-17-21-59(22-18-37)53(61)46-11-3-9-41(27-46)43-13-14-45-31-52(58-50(45)29-43)49-34-57-51-30-44(15-16-48(49)51)42-10-4-12-47(28-42)54(62)60-23-19-38(20-24-60)40-8-2-6-36(26-40)33-56/h1-16,25-30,34,37-38,52,57-58H,17-24,31-33,55-56H2
InChIKeyXZRYLYOFHLDUBE-UHFFFAOYSA-N
MW819.07 g/mol
LogP10.17
Rot. Bonds9

About [3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone

[3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 70693944) has the molecular formula C54H54N6O2 and a molecular weight of 819.07 g/mol. Its IUPAC name is [3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
PubChem CID70693944
Molecular FormulaC54H54N6O2
Molecular Weight819.07 g/mol
Exact Mass818.43
IUPAC Name[3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(-c4ccc5c(c4)NC(c4c[nH]c6cc(-c7cccc(C(=O)N8CCC(c9cccc(CN)c9)CC8)c7)ccc46)C5)c3)CC2)c1
InChIInChI=1S/C54H54N6O2/c55-32-35-5-1-7-39(25-35)37-17-21-59(22-18-37)53(61)46-11-3-9-41(27-46)43-13-14-45-31-52(58-50(45)29-43)49-34-57-51-30-44(15-16-48(49)51)42-10-4-12-47(28-42)54(62)60-23-19-38(20-24-60)40-8-2-6-36(26-40)33-56/h1-16,25-30,34,37-38,52,57-58H,17-24,31-33,55-56H2
InChIKeyXZRYLYOFHLDUBE-UHFFFAOYSA-N
XLogP10.17
TPSA120.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.07
LogP ≤ 510.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone (CID 70693944) is [3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone is NCc1cccc(C2CCN(C(=O)c3cccc(-c4ccc5c(c4)NC(c4c[nH]c6cc(-c7cccc(C(=O)N8CCC(c9cccc(CN)c9)CC8)c7)ccc46)C5)c3)CC2)c1.
What is the InChIKey of [3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is XZRYLYOFHLDUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N6O2/c55-32-35-5-1-7-39(25-35)37-17-21-59(22-18-37)53(61)46-11-3-9-41(27-46)43-13-14-45-31-52(58-50(45)29-43)49-34-57-51-30-44(15-16-48(49)51)42-10-4-12-47(28-42)54(62)60-23-19-38(20-24-60)40-8-2-6-36(26-40)33-56/h1-16,25-30,34,37-38,52,57-58H,17-24,31-33,55-56H2.
What are the key properties of [3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone?
[3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 819.07 g/mol, XLogP of 10.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[6-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1H-indol-3-yl]-2,3-dihydro-1H-indol-6-yl]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 70693944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).