4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde

C26H26Cl2N4O2 — CID 175240594

IUPAC4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
SMILESCOCC1C(C=O)N(Cc2ccc3c(Cl)ccnc3c2)CCN1Cc1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C26H26Cl2N4O2/c1-34-16-26-25(15-33)31(13-17-2-4-21-22(28)6-7-29-24(21)10-17)8-9-32(26)14-20-12-18-11-19(27)3-5-23(18)30-20/h2-7,10-12,15,25-26,30H,8-9,13-14,16H2,1H3
InChIKeyPUNKXWCNSUYTJY-UHFFFAOYSA-N
MW497.43 g/mol
LogP4.92
Rot. Bonds7

About 4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde

4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde (PubChem CID 175240594) has the molecular formula C26H26Cl2N4O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is 4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde.

Molecular Properties

Compound Name4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
PubChem CID175240594
Molecular FormulaC26H26Cl2N4O2
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC Name4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
SMILESCOCC1C(C=O)N(Cc2ccc3c(Cl)ccnc3c2)CCN1Cc1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C26H26Cl2N4O2/c1-34-16-26-25(15-33)31(13-17-2-4-21-22(28)6-7-29-24(21)10-17)8-9-32(26)14-20-12-18-11-19(27)3-5-23(18)30-20/h2-7,10-12,15,25-26,30H,8-9,13-14,16H2,1H3
InChIKeyPUNKXWCNSUYTJY-UHFFFAOYSA-N
XLogP4.92
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde?
The IUPAC name of 4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde (CID 175240594) is 4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde.
What is the SMILES notation for 4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde?
The canonical SMILES for 4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde is COCC1C(C=O)N(Cc2ccc3c(Cl)ccnc3c2)CCN1Cc1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde?
The InChIKey is PUNKXWCNSUYTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O2/c1-34-16-26-25(15-33)31(13-17-2-4-21-22(28)6-7-29-24(21)10-17)8-9-32(26)14-20-12-18-11-19(27)3-5-23(18)30-20/h2-7,10-12,15,25-26,30H,8-9,13-14,16H2,1H3.
What are the key properties of 4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde?
4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde has a molecular weight of 497.43 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 175240594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).