4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide

C29H38N6O4 — CID 45489183

IUPAC4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)NC(C)C)C(C)C2)cc1
InChIInChI=1S/C29H38N6O4/c1-5-39-23-12-10-22(11-13-23)32-28(37)33-26(16-21-17-30-25-9-7-6-8-24(21)25)27(36)34-14-15-35(20(4)18-34)29(38)31-19(2)3/h6-13,17,19-20,26,30H,5,14-16,18H2,1-4H3,(H,31,38)(H2,32,33,37)
InChIKeyFUXUPAHUCZMFKW-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.95
Rot. Bonds8

About 4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide

4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 45489183) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID45489183
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC Name4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)NC(C)C)C(C)C2)cc1
InChIInChI=1S/C29H38N6O4/c1-5-39-23-12-10-22(11-13-23)32-28(37)33-26(16-21-17-30-25-9-7-6-8-24(21)25)27(36)34-14-15-35(20(4)18-34)29(38)31-19(2)3/h6-13,17,19-20,26,30H,5,14-16,18H2,1-4H3,(H,31,38)(H2,32,33,37)
InChIKeyFUXUPAHUCZMFKW-UHFFFAOYSA-N
XLogP3.95
TPSA118.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide (CID 45489183) is 4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide is CCOc1ccc(NC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)NC(C)C)C(C)C2)cc1.
What is the InChIKey of 4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is FUXUPAHUCZMFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-5-39-23-12-10-22(11-13-23)32-28(37)33-26(16-21-17-30-25-9-7-6-8-24(21)25)27(36)34-14-15-35(20(4)18-34)29(38)31-19(2)3/h6-13,17,19-20,26,30H,5,14-16,18H2,1-4H3,(H,31,38)(H2,32,33,37).
What are the key properties of 4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 45489183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).