ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate

C34H41N5O4 — CID 10603392

IUPACethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C34H41N5O4/c1-3-43-34(41)39(23-26-11-7-10-16-32(26)42-2)24-28(21-27-22-35-31-15-9-8-14-30(27)31)36-33(40)25-37-17-19-38(20-18-37)29-12-5-4-6-13-29/h4-16,22,28,35H,3,17-21,23-25H2,1-2H3,(H,36,40)
InChIKeyBRLRPZHZRJLASK-UHFFFAOYSA-N
MW583.73 g/mol
LogP4.68
Rot. Bonds12

About ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate

ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate (PubChem CID 10603392) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate
PubChem CID10603392
Molecular FormulaC34H41N5O4
Molecular Weight583.73 g/mol
Exact Mass583.32
IUPAC Nameethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C34H41N5O4/c1-3-43-34(41)39(23-26-11-7-10-16-32(26)42-2)24-28(21-27-22-35-31-15-9-8-14-30(27)31)36-33(40)25-37-17-19-38(20-18-37)29-12-5-4-6-13-29/h4-16,22,28,35H,3,17-21,23-25H2,1-2H3,(H,36,40)
InChIKeyBRLRPZHZRJLASK-UHFFFAOYSA-N
XLogP4.68
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate?
The IUPAC name of ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate (CID 10603392) is ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate?
The canonical SMILES for ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate is CCOC(=O)N(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate?
The InChIKey is BRLRPZHZRJLASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-3-43-34(41)39(23-26-11-7-10-16-32(26)42-2)24-28(21-27-22-35-31-15-9-8-14-30(27)31)36-33(40)25-37-17-19-38(20-18-37)29-12-5-4-6-13-29/h4-16,22,28,35H,3,17-21,23-25H2,1-2H3,(H,36,40).
What are the key properties of ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate?
ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate has a molecular weight of 583.73 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 10603392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).