(2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide

C32H38ClN5O2 — CID 162671683

IUPAC(2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide
SMILESC[C@H](NCc1ccc(OCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O
InChIInChI=1S/C32H38ClN5O2/c1-24(32(34)39)35-22-25-9-11-28(12-10-25)40-20-4-14-36-16-18-37(19-17-36)30-7-3-8-31-29(30)13-15-38(31)23-26-5-2-6-27(33)21-26/h2-3,5-13,15,21,24,35H,4,14,16-20,22-23H2,1H3,(H2,34,39)/t24-/m0/s1
InChIKeyNWBOHNYKYIXZRH-DEOSSOPVSA-N
MW560.14 g/mol
LogP4.90
Rot. Bonds12

About (2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide

(2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide (PubChem CID 162671683) has the molecular formula C32H38ClN5O2 and a molecular weight of 560.14 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide
PubChem CID162671683
Molecular FormulaC32H38ClN5O2
Molecular Weight560.14 g/mol
Exact Mass559.27
IUPAC Name(2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide
SMILESC[C@H](NCc1ccc(OCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O
InChIInChI=1S/C32H38ClN5O2/c1-24(32(34)39)35-22-25-9-11-28(12-10-25)40-20-4-14-36-16-18-37(19-17-36)30-7-3-8-31-29(30)13-15-38(31)23-26-5-2-6-27(33)21-26/h2-3,5-13,15,21,24,35H,4,14,16-20,22-23H2,1H3,(H2,34,39)/t24-/m0/s1
InChIKeyNWBOHNYKYIXZRH-DEOSSOPVSA-N
XLogP4.90
TPSA75.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.14
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide (CID 162671683) is (2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide is C[C@H](NCc1ccc(OCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide?
The InChIKey is NWBOHNYKYIXZRH-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H38ClN5O2/c1-24(32(34)39)35-22-25-9-11-28(12-10-25)40-20-4-14-36-16-18-37(19-17-36)30-7-3-8-31-29(30)13-15-38(31)23-26-5-2-6-27(33)21-26/h2-3,5-13,15,21,24,35H,4,14,16-20,22-23H2,1H3,(H2,34,39)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide?
(2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide has a molecular weight of 560.14 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]phenyl]methylamino]propanamide is sourced from PubChem (CID 162671683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).