1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea

C28H29N5O — CID 19601522

IUPAC1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea
SMILESCCCN1C=CC(c2c[nH]c3ccc(NC(=O)Nc4cccc(-c5ccccc5)c4)nc23)CC1
InChIInChI=1S/C28H29N5O/c1-2-15-33-16-13-21(14-17-33)24-19-29-25-11-12-26(31-27(24)25)32-28(34)30-23-10-6-9-22(18-23)20-7-4-3-5-8-20/h3-13,16,18-19,21,29H,2,14-15,17H2,1H3,(H2,30,31,32,34)
InChIKeyLDVZCFGFXMDTIF-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.59
Rot. Bonds6

About 1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea

1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea (PubChem CID 19601522) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea
PubChem CID19601522
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea
SMILESCCCN1C=CC(c2c[nH]c3ccc(NC(=O)Nc4cccc(-c5ccccc5)c4)nc23)CC1
InChIInChI=1S/C28H29N5O/c1-2-15-33-16-13-21(14-17-33)24-19-29-25-11-12-26(31-27(24)25)32-28(34)30-23-10-6-9-22(18-23)20-7-4-3-5-8-20/h3-13,16,18-19,21,29H,2,14-15,17H2,1H3,(H2,30,31,32,34)
InChIKeyLDVZCFGFXMDTIF-UHFFFAOYSA-N
XLogP6.59
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea?
The IUPAC name of 1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea (CID 19601522) is 1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea.
What is the SMILES notation for 1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea?
The canonical SMILES for 1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea is CCCN1C=CC(c2c[nH]c3ccc(NC(=O)Nc4cccc(-c5ccccc5)c4)nc23)CC1.
What is the InChIKey of 1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea?
The InChIKey is LDVZCFGFXMDTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-2-15-33-16-13-21(14-17-33)24-19-29-25-11-12-26(31-27(24)25)32-28(34)30-23-10-6-9-22(18-23)20-7-4-3-5-8-20/h3-13,16,18-19,21,29H,2,14-15,17H2,1H3,(H2,30,31,32,34).
What are the key properties of 1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea?
1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea has a molecular weight of 451.57 g/mol, XLogP of 6.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea is sourced from PubChem (CID 19601522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).