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

C34H41N5O3 — CID 10531050

IUPACN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(Cc2ccccc2)CC1)C(C)=O
InChIInChI=1S/C34H41N5O3/c1-26(40)39(23-28-12-6-9-15-33(28)42-2)24-30(20-29-21-35-32-14-8-7-13-31(29)32)36-34(41)25-38-18-16-37(17-19-38)22-27-10-4-3-5-11-27/h3-15,21,30,35H,16-20,22-25H2,1-2H3,(H,36,41)
InChIKeyFAIPAHUUUZBARZ-UHFFFAOYSA-N
MW567.73 g/mol
LogP4.07
Rot. Bonds12

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

N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide (PubChem CID 10531050) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide
PubChem CID10531050
Molecular FormulaC34H41N5O3
Molecular Weight567.73 g/mol
Exact Mass567.32
IUPAC NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(Cc2ccccc2)CC1)C(C)=O
InChIInChI=1S/C34H41N5O3/c1-26(40)39(23-28-12-6-9-15-33(28)42-2)24-30(20-29-21-35-32-14-8-7-13-31(29)32)36-34(41)25-38-18-16-37(17-19-38)22-27-10-4-3-5-11-27/h3-15,21,30,35H,16-20,22-25H2,1-2H3,(H,36,41)
InChIKeyFAIPAHUUUZBARZ-UHFFFAOYSA-N
XLogP4.07
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
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-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide (CID 10531050) is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide is COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(Cc2ccccc2)CC1)C(C)=O.
What is the InChIKey of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide?
The InChIKey is FAIPAHUUUZBARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-26(40)39(23-28-12-6-9-15-33(28)42-2)24-30(20-29-21-35-32-14-8-7-13-31(29)32)36-34(41)25-38-18-16-37(17-19-38)22-27-10-4-3-5-11-27/h3-15,21,30,35H,16-20,22-25H2,1-2H3,(H,36,41).
What are the key properties of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide?
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide has a molecular weight of 567.73 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide is sourced from PubChem (CID 10531050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).