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

C28H32ClN5O2 — CID 174461085

IUPAC(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
SMILESCCNc1ccnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5[nH]4)[C@H](COC)C3C=O)ccc12
InChIInChI=1S/C28H32ClN5O2/c1-3-30-25-8-9-31-26-12-19(4-6-23(25)26)15-33-10-11-34(28(18-36-2)27(33)17-35)16-22-14-20-13-21(29)5-7-24(20)32-22/h4-9,12-14,17,27-28,32H,3,10-11,15-16,18H2,1-2H3,(H,30,31)/t27?,28-/m1/s1
InChIKeyDCNJLPJUNAPTKC-PLYLYKGUSA-N
MW506.05 g/mol
LogP4.70
Rot. Bonds9

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

(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde (PubChem CID 174461085) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
PubChem CID174461085
Molecular FormulaC28H32ClN5O2
Molecular Weight506.05 g/mol
Exact Mass505.22
IUPAC Name(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
SMILESCCNc1ccnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5[nH]4)[C@H](COC)C3C=O)ccc12
InChIInChI=1S/C28H32ClN5O2/c1-3-30-25-8-9-31-26-12-19(4-6-23(25)26)15-33-10-11-34(28(18-36-2)27(33)17-35)16-22-14-20-13-21(29)5-7-24(20)32-22/h4-9,12-14,17,27-28,32H,3,10-11,15-16,18H2,1-2H3,(H,30,31)/t27?,28-/m1/s1
InChIKeyDCNJLPJUNAPTKC-PLYLYKGUSA-N
XLogP4.70
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde?
The IUPAC name of (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde (CID 174461085) is (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde.
What is the SMILES notation for (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde?
The canonical SMILES for (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde is CCNc1ccnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5[nH]4)[C@H](COC)C3C=O)ccc12.
What is the InChIKey of (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde?
The InChIKey is DCNJLPJUNAPTKC-PLYLYKGUSA-N. The full InChI is InChI=1S/C28H32ClN5O2/c1-3-30-25-8-9-31-26-12-19(4-6-23(25)26)15-33-10-11-34(28(18-36-2)27(33)17-35)16-22-14-20-13-21(29)5-7-24(20)32-22/h4-9,12-14,17,27-28,32H,3,10-11,15-16,18H2,1-2H3,(H,30,31)/t27?,28-/m1/s1.
What are the key properties of (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde?
(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde has a molecular weight of 506.05 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 174461085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).