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

C33H41N5O3 — CID 10840510

IUPACN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CN(CC(CC1CNc2ccccc21)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIInChI=1S/C33H41N5O3/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/h3-15,27-28,34H,16-24H2,1-2H3,(H,35,40)
InChIKeyKPWGWOUZQUTRKD-UHFFFAOYSA-N
MW555.72 g/mol
LogP3.95
Rot. Bonds11

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

N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 10840510) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID10840510
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CN(CC(CC1CNc2ccccc21)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIInChI=1S/C33H41N5O3/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/h3-15,27-28,34H,16-24H2,1-2H3,(H,35,40)
InChIKeyKPWGWOUZQUTRKD-UHFFFAOYSA-N
XLogP3.95
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (CID 10840510) is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is COc1ccccc1CN(CC(CC1CNc2ccccc21)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O.
What is the InChIKey of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is KPWGWOUZQUTRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/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/h3-15,27-28,34H,16-24H2,1-2H3,(H,35,40).
What are the key properties of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 555.72 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 10840510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).