1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid

C27H29Cl2N3O3 — CID 90355998

IUPAC1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C(Oc1ccc2c(c1)CCC(C(Cl)N1CCC(C(=O)O)C1)=C2)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C27H29Cl2N3O3/c1-15(2)24(18-6-8-23-22(13-18)25(28)31-30-23)35-21-7-5-16-11-19(4-3-17(16)12-21)26(29)32-10-9-20(14-32)27(33)34/h5-8,11-13,15,20,24,26H,3-4,9-10,14H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyCHJZSNFWDPKJCM-UHFFFAOYSA-N
MW514.45 g/mol
LogP6.29
Rot. Bonds7

About 1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid

1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 90355998) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is 1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID90355998
Molecular FormulaC27H29Cl2N3O3
Molecular Weight514.45 g/mol
Exact Mass513.16
IUPAC Name1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C(Oc1ccc2c(c1)CCC(C(Cl)N1CCC(C(=O)O)C1)=C2)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C27H29Cl2N3O3/c1-15(2)24(18-6-8-23-22(13-18)25(28)31-30-23)35-21-7-5-16-11-19(4-3-17(16)12-21)26(29)32-10-9-20(14-32)27(33)34/h5-8,11-13,15,20,24,26H,3-4,9-10,14H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyCHJZSNFWDPKJCM-UHFFFAOYSA-N
XLogP6.29
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid 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 1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid (CID 90355998) is 1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid is CC(C)C(Oc1ccc2c(c1)CCC(C(Cl)N1CCC(C(=O)O)C1)=C2)c1ccc2n[nH]c(Cl)c2c1.
What is the InChIKey of 1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CHJZSNFWDPKJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c1-15(2)24(18-6-8-23-22(13-18)25(28)31-30-23)35-21-7-5-16-11-19(4-3-17(16)12-21)26(29)32-10-9-20(14-32)27(33)34/h5-8,11-13,15,20,24,26H,3-4,9-10,14H2,1-2H3,(H,30,31)(H,33,34).
What are the key properties of 1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 514.45 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 90355998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).