2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid

C31H36ClN5O8 — CID 140877122

IUPAC2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid
SMILESCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H36ClN5O8/c1-3-26(38)34-17-28(40)36-18-29(41)35-16-27(39)33-12-4-5-13-45-22-10-11-25-24(14-22)23(15-30(42)43)19(2)37(25)31(44)20-6-8-21(32)9-7-20/h6-11,14H,3-5,12-13,15-18H2,1-2H3,(H,33,39)(H,34,38)(H,35,41)(H,36,40)(H,42,43)
InChIKeyMARGDNGCQXEARE-UHFFFAOYSA-N
MW642.11 g/mol
LogP1.95
Rot. Bonds16

About 2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid (PubChem CID 140877122) has the molecular formula C31H36ClN5O8 and a molecular weight of 642.11 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid
PubChem CID140877122
Molecular FormulaC31H36ClN5O8
Molecular Weight642.11 g/mol
Exact Mass641.23
IUPAC Name2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid
SMILESCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H36ClN5O8/c1-3-26(38)34-17-28(40)36-18-29(41)35-16-27(39)33-12-4-5-13-45-22-10-11-25-24(14-22)23(15-30(42)43)19(2)37(25)31(44)20-6-8-21(32)9-7-20/h6-11,14H,3-5,12-13,15-18H2,1-2H3,(H,33,39)(H,34,38)(H,35,41)(H,36,40)(H,42,43)
InChIKeyMARGDNGCQXEARE-UHFFFAOYSA-N
XLogP1.95
TPSA184.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.11
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid
CID 118604663
N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide
CID 163438599
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
N-(4-acetamidobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 59342785
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 17482058
2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid
CID 143546059
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
2-[1-(4-chlorobenzoyl)-5-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-methylindol-3-yl]acetic acid
CID 54581457
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid (CID 140877122) is 2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid is CCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid?
The InChIKey is MARGDNGCQXEARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O8/c1-3-26(38)34-17-28(40)36-18-29(41)35-16-27(39)33-12-4-5-13-45-22-10-11-25-24(14-22)23(15-30(42)43)19(2)37(25)31(44)20-6-8-21(32)9-7-20/h6-11,14H,3-5,12-13,15-18H2,1-2H3,(H,33,39)(H,34,38)(H,35,41)(H,36,40)(H,42,43).
What are the key properties of 2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid has a molecular weight of 642.11 g/mol, XLogP of 1.95, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-2-methyl-5-[4-[[2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]butoxy]indol-3-yl]acetic acid is sourced from PubChem (CID 140877122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).