(3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid

C33H29ClN2O5 — CID 118727814

IUPAC(3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid
SMILESCOc1ccc2c(c1)c(CC(=O)N[C@@H](CC(=O)O)Cc1cccc3ccccc13)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H29ClN2O5/c1-20-28(29-18-26(41-2)14-15-30(29)36(20)33(40)22-10-12-24(34)13-11-22)19-31(37)35-25(17-32(38)39)16-23-8-5-7-21-6-3-4-9-27(21)23/h3-15,18,25H,16-17,19H2,1-2H3,(H,35,37)(H,38,39)/t25-/m1/s1
InChIKeyGXJGFPZJFOLIFD-RUZDIDTESA-N
MW569.06 g/mol
LogP6.20
Rot. Bonds9

About (3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid

(3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid (PubChem CID 118727814) has the molecular formula C33H29ClN2O5 and a molecular weight of 569.06 g/mol. Its IUPAC name is (3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid
PubChem CID118727814
Molecular FormulaC33H29ClN2O5
Molecular Weight569.06 g/mol
Exact Mass568.18
IUPAC Name(3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid
SMILESCOc1ccc2c(c1)c(CC(=O)N[C@@H](CC(=O)O)Cc1cccc3ccccc13)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H29ClN2O5/c1-20-28(29-18-26(41-2)14-15-30(29)36(20)33(40)22-10-12-24(34)13-11-22)19-31(37)35-25(17-32(38)39)16-23-8-5-7-21-6-3-4-9-27(21)23/h3-15,18,25H,16-17,19H2,1-2H3,(H,35,37)(H,38,39)/t25-/m1/s1
InChIKeyGXJGFPZJFOLIFD-RUZDIDTESA-N
XLogP6.20
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid?
The IUPAC name of (3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid (CID 118727814) is (3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid.
What is the SMILES notation for (3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid?
The canonical SMILES for (3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid is COc1ccc2c(c1)c(CC(=O)N[C@@H](CC(=O)O)Cc1cccc3ccccc13)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid?
The InChIKey is GXJGFPZJFOLIFD-RUZDIDTESA-N. The full InChI is InChI=1S/C33H29ClN2O5/c1-20-28(29-18-26(41-2)14-15-30(29)36(20)33(40)22-10-12-24(34)13-11-22)19-31(37)35-25(17-32(38)39)16-23-8-5-7-21-6-3-4-9-27(21)23/h3-15,18,25H,16-17,19H2,1-2H3,(H,35,37)(H,38,39)/t25-/m1/s1.
What are the key properties of (3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid?
(3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid has a molecular weight of 569.06 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid is sourced from PubChem (CID 118727814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).