1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea

C21H18N4O3S — CID 66611120

IUPAC1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cccc3cc[nH]c23)cc1
InChIInChI=1S/C21H18N4O3S/c26-21(24-14-15-3-2-11-22-13-15)25-17-6-8-18(9-7-17)29(27,28)19-5-1-4-16-10-12-23-20(16)19/h1-13,23H,14H2,(H2,24,25,26)
InChIKeyIMNLQVBUPBZQJM-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.72
Rot. Bonds5

About 1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66611120) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66611120
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cccc3cc[nH]c23)cc1
InChIInChI=1S/C21H18N4O3S/c26-21(24-14-15-3-2-11-22-13-15)25-17-6-8-18(9-7-17)29(27,28)19-5-1-4-16-10-12-23-20(16)19/h1-13,23H,14H2,(H2,24,25,26)
InChIKeyIMNLQVBUPBZQJM-UHFFFAOYSA-N
XLogP3.72
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66611120) is 1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cccc3cc[nH]c23)cc1.
What is the InChIKey of 1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is IMNLQVBUPBZQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c26-21(24-14-15-3-2-11-22-13-15)25-17-6-8-18(9-7-17)29(27,28)19-5-1-4-16-10-12-23-20(16)19/h1-13,23H,14H2,(H2,24,25,26).
What are the key properties of 1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 406.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-indol-7-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66611120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).