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

C33H39N5O3 — CID 10745307

IUPACN-[1-[acetyl-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1cccc(CN(CC(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(c3ccccc3)CC2)C(C)=O)c1
InChIInChI=1S/C33H39N5O3/c1-25(39)38(22-26-9-8-12-30(19-26)41-2)23-28(20-27-21-34-32-14-7-6-13-31(27)32)35-33(40)24-36-15-17-37(18-16-36)29-10-4-3-5-11-29/h3-14,19,21,28,34H,15-18,20,22-24H2,1-2H3,(H,35,40)
InChIKeyUEMMIMGZPQLHRL-UHFFFAOYSA-N
MW553.71 g/mol
LogP4.07
Rot. Bonds11

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

N-[1-[acetyl-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 10745307) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[1-[acetyl-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[acetyl-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID10745307
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC NameN-[1-[acetyl-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1cccc(CN(CC(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(c3ccccc3)CC2)C(C)=O)c1
InChIInChI=1S/C33H39N5O3/c1-25(39)38(22-26-9-8-12-30(19-26)41-2)23-28(20-27-21-34-32-14-7-6-13-31(27)32)35-33(40)24-36-15-17-37(18-16-36)29-10-4-3-5-11-29/h3-14,19,21,28,34H,15-18,20,22-24H2,1-2H3,(H,35,40)
InChIKeyUEMMIMGZPQLHRL-UHFFFAOYSA-N
XLogP4.07
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[acetyl-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-[acetyl-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (CID 10745307) is N-[1-[acetyl-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-[acetyl-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is COc1cccc(CN(CC(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(c3ccccc3)CC2)C(C)=O)c1.
What is the InChIKey of N-[1-[acetyl-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is UEMMIMGZPQLHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-25(39)38(22-26-9-8-12-30(19-26)41-2)23-28(20-27-21-34-32-14-7-6-13-31(27)32)35-33(40)24-36-15-17-37(18-16-36)29-10-4-3-5-11-29/h3-14,19,21,28,34H,15-18,20,22-24H2,1-2H3,(H,35,40).
What are the key properties of N-[1-[acetyl-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[1-[acetyl-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 553.71 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[acetyl-[(3-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 10745307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).