1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea

C22H20ClN5O — CID 58703438

IUPAC1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc3c2ccn3Cc2ccnc(N)c2)cc1Cl
InChIInChI=1S/C22H20ClN5O/c1-14-5-6-16(12-18(14)23)26-22(29)27-19-3-2-4-20-17(19)8-10-28(20)13-15-7-9-25-21(24)11-15/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
InChIKeyUKEXULSNZMFFQW-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.27
Rot. Bonds4

About 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea

1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea (PubChem CID 58703438) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea
PubChem CID58703438
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc3c2ccn3Cc2ccnc(N)c2)cc1Cl
InChIInChI=1S/C22H20ClN5O/c1-14-5-6-16(12-18(14)23)26-22(29)27-19-3-2-4-20-17(19)8-10-28(20)13-15-7-9-25-21(24)11-15/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
InChIKeyUKEXULSNZMFFQW-UHFFFAOYSA-N
XLogP5.27
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea (CID 58703438) is 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc3c2ccn3Cc2ccnc(N)c2)cc1Cl.
What is the InChIKey of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is UKEXULSNZMFFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-14-5-6-16(12-18(14)23)26-22(29)27-19-3-2-4-20-17(19)8-10-28(20)13-15-7-9-25-21(24)11-15/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29).
What are the key properties of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea?
1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 405.89 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 58703438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).