N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide

C33H39N5O2S — CID 10626865

IUPACN-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCSc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIInChI=1S/C33H39N5O2S/c1-25(39)38(22-26-10-6-9-15-32(26)41-2)23-28(20-27-21-34-31-14-8-7-13-30(27)31)35-33(40)24-36-16-18-37(19-17-36)29-11-4-3-5-12-29/h3-15,21,28,34H,16-20,22-24H2,1-2H3,(H,35,40)
InChIKeyZXPNRBAFLYIUGD-UHFFFAOYSA-N
MW569.78 g/mol
LogP4.79
Rot. Bonds11

About N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide

N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 10626865) has the molecular formula C33H39N5O2S and a molecular weight of 569.78 g/mol. Its IUPAC name is N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID10626865
Molecular FormulaC33H39N5O2S
Molecular Weight569.78 g/mol
Exact Mass569.28
IUPAC NameN-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCSc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIInChI=1S/C33H39N5O2S/c1-25(39)38(22-26-10-6-9-15-32(26)41-2)23-28(20-27-21-34-31-14-8-7-13-30(27)31)35-33(40)24-36-16-18-37(19-17-36)29-11-4-3-5-12-29/h3-15,21,28,34H,16-20,22-24H2,1-2H3,(H,35,40)
InChIKeyZXPNRBAFLYIUGD-UHFFFAOYSA-N
XLogP4.79
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.78
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (CID 10626865) is N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is CSc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O.
What is the InChIKey of N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is ZXPNRBAFLYIUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O2S/c1-25(39)38(22-26-10-6-9-15-32(26)41-2)23-28(20-27-21-34-31-14-8-7-13-30(27)31)35-33(40)24-36-16-18-37(19-17-36)29-11-4-3-5-12-29/h3-15,21,28,34H,16-20,22-24H2,1-2H3,(H,35,40).
What are the key properties of N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 569.78 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[acetyl-[(2-methylsulfanylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 10626865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).