7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid

C33H31N3O5 — CID 146634934

IUPAC7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCOc1cc(C2COCCO2)ccc1-c1cc2c(C(=O)O)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1
InChIInChI=1S/C33H31N3O5/c1-39-29-16-24(30-21-40-14-15-41-30)12-13-25(29)28-17-26-27(33(37)38)18-34-32(31(26)35-28)36(19-22-8-4-2-5-9-22)20-23-10-6-3-7-11-23/h2-13,16-18,30,35H,14-15,19-21H2,1H3,(H,37,38)
InChIKeyBWKNNRZZWUYPDN-UHFFFAOYSA-N
MW549.63 g/mol
LogP6.23
Rot. Bonds9

About 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid

7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (PubChem CID 146634934) has the molecular formula C33H31N3O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
PubChem CID146634934
Molecular FormulaC33H31N3O5
Molecular Weight549.63 g/mol
Exact Mass549.23
IUPAC Name7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCOc1cc(C2COCCO2)ccc1-c1cc2c(C(=O)O)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1
InChIInChI=1S/C33H31N3O5/c1-39-29-16-24(30-21-40-14-15-41-30)12-13-25(29)28-17-26-27(33(37)38)18-34-32(31(26)35-28)36(19-22-8-4-2-5-9-22)20-23-10-6-3-7-11-23/h2-13,16-18,30,35H,14-15,19-21H2,1H3,(H,37,38)
InChIKeyBWKNNRZZWUYPDN-UHFFFAOYSA-N
XLogP6.23
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The IUPAC name of 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (CID 146634934) is 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The canonical SMILES for 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is COc1cc(C2COCCO2)ccc1-c1cc2c(C(=O)O)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1.
What is the InChIKey of 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The InChIKey is BWKNNRZZWUYPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5/c1-39-29-16-24(30-21-40-14-15-41-30)12-13-25(29)28-17-26-27(33(37)38)18-34-32(31(26)35-28)36(19-22-8-4-2-5-9-22)20-23-10-6-3-7-11-23/h2-13,16-18,30,35H,14-15,19-21H2,1H3,(H,37,38).
What are the key properties of 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid has a molecular weight of 549.63 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 146634934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).