3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate

C42H45N4O8S- — CID 162466567

IUPAC3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(CNC(=O)OCc4ccccc4)nn(C)c3CC)c2n1CCCS(=O)(=O)[O-]
InChIInChI=1S/C42H46N4O8S/c1-4-36-38(35(44-45(36)3)27-43-42(48)54-28-29-15-7-6-8-16-29)34-21-12-20-32-33(22-13-25-53-37-23-11-18-30-17-9-10-19-31(30)37)40(41(47)52-5-2)46(39(32)34)24-14-26-55(49,50)51/h6-12,15-21,23H,4-5,13-14,22,24-28H2,1-3H3,(H,43,48)(H,49,50,51)/p-1
InChIKeyMSAZKXQRULFQRD-UHFFFAOYSA-M
MW765.91 g/mol
LogP7.31
Rot. Bonds17

About 3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate

3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate (PubChem CID 162466567) has the molecular formula C42H45N4O8S- and a molecular weight of 765.91 g/mol. Its IUPAC name is 3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate
PubChem CID162466567
Molecular FormulaC42H45N4O8S-
Molecular Weight765.91 g/mol
Exact Mass765.30
IUPAC Name3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(CNC(=O)OCc4ccccc4)nn(C)c3CC)c2n1CCCS(=O)(=O)[O-]
InChIInChI=1S/C42H46N4O8S/c1-4-36-38(35(44-45(36)3)27-43-42(48)54-28-29-15-7-6-8-16-29)34-21-12-20-32-33(22-13-25-53-37-23-11-18-30-17-9-10-19-31(30)37)40(41(47)52-5-2)46(39(32)34)24-14-26-55(49,50)51/h6-12,15-21,23H,4-5,13-14,22,24-28H2,1-3H3,(H,43,48)(H,49,50,51)/p-1
InChIKeyMSAZKXQRULFQRD-UHFFFAOYSA-M
XLogP7.31
TPSA153.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate (CID 162466567) is 3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(CNC(=O)OCc4ccccc4)nn(C)c3CC)c2n1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate?
The InChIKey is MSAZKXQRULFQRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H46N4O8S/c1-4-36-38(35(44-45(36)3)27-43-42(48)54-28-29-15-7-6-8-16-29)34-21-12-20-32-33(22-13-25-53-37-23-11-18-30-17-9-10-19-31(30)37)40(41(47)52-5-2)46(39(32)34)24-14-26-55(49,50)51/h6-12,15-21,23H,4-5,13-14,22,24-28H2,1-3H3,(H,43,48)(H,49,50,51)/p-1.
What are the key properties of 3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate?
3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate has a molecular weight of 765.91 g/mol, XLogP of 7.31, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxycarbonyl-7-[5-ethyl-1-methyl-3-(phenylmethoxycarbonylaminomethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 162466567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).