7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid

C50H50Cl2N4O5 — CID 177378806

IUPAC7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(Cl)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIInChI=1S/C50H50Cl2N4O5/c1-33-29-39(30-34(2)46(33)52)61-26-8-14-44-43-13-7-12-42(47(43)56(48(44)50(58)59)23-22-54-24-27-60-28-25-54)40-10-4-3-9-36(40)31-55-32-37(41-11-5-6-15-45(41)55)20-21-53-49(57)35-16-18-38(51)19-17-35/h3-7,9-13,15-19,29-30,32H,8,14,20-28,31H2,1-2H3,(H,53,57)(H,58,59)
InChIKeyUGGNTHQCPUHUNQ-UHFFFAOYSA-N
MW857.88 g/mol
LogP10.25
Rot. Bonds16

About 7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid

7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (PubChem CID 177378806) has the molecular formula C50H50Cl2N4O5 and a molecular weight of 857.88 g/mol. Its IUPAC name is 7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
PubChem CID177378806
Molecular FormulaC50H50Cl2N4O5
Molecular Weight857.88 g/mol
Exact Mass856.32
IUPAC Name7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(Cl)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIInChI=1S/C50H50Cl2N4O5/c1-33-29-39(30-34(2)46(33)52)61-26-8-14-44-43-13-7-12-42(47(43)56(48(44)50(58)59)23-22-54-24-27-60-28-25-54)40-10-4-3-9-36(40)31-55-32-37(41-11-5-6-15-45(41)55)20-21-53-49(57)35-16-18-38(51)19-17-35/h3-7,9-13,15-19,29-30,32H,8,14,20-28,31H2,1-2H3,(H,53,57)(H,58,59)
InChIKeyUGGNTHQCPUHUNQ-UHFFFAOYSA-N
XLogP10.25
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.88
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The IUPAC name of 7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (CID 177378806) is 7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The canonical SMILES for 7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(Cl)cc5)c5ccccc54)cccc23)cc(C)c1Cl.
What is the InChIKey of 7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The InChIKey is UGGNTHQCPUHUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50Cl2N4O5/c1-33-29-39(30-34(2)46(33)52)61-26-8-14-44-43-13-7-12-42(47(43)56(48(44)50(58)59)23-22-54-24-27-60-28-25-54)40-10-4-3-9-36(40)31-55-32-37(41-11-5-6-15-45(41)55)20-21-53-49(57)35-16-18-38(51)19-17-35/h3-7,9-13,15-19,29-30,32H,8,14,20-28,31H2,1-2H3,(H,53,57)(H,58,59).
What are the key properties of 7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid has a molecular weight of 857.88 g/mol, XLogP of 10.25, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[3-[2-[(4-chlorobenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 177378806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).