1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea

C22H20BrN5O2 — CID 11691242

IUPAC1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea
SMILESCOc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1
InChIInChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
InChIKeyZXBFYBLSJMEBEP-UHFFFAOYSA-N
MW466.34 g/mol
LogP5.08
Rot. Bonds5

About 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea

1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea (PubChem CID 11691242) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea
PubChem CID11691242
Molecular FormulaC22H20BrN5O2
Molecular Weight466.34 g/mol
Exact Mass465.08
IUPAC Name1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea
SMILESCOc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1
InChIInChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
InChIKeyZXBFYBLSJMEBEP-UHFFFAOYSA-N
XLogP5.08
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.34
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N~4~-Methyl-N~2~-[2-Methyl-1-(2-Phenoxyphenyl)-1h-Indol-6-Yl]pyrimidine-2,4-Diamine
CID 121005806
1-(5-Bromo-2-methoxyphenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 46186825
1,3-Benzenediamine, 4-fluoro-6-methoxy-N1-[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]-
CID 141509363
1-(8-Bromo-1,6-naphthyridin-2-yl)-3-(2-ethoxyphenyl)urea
CID 485143
4-(1H-indol-4-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 145985767
6-bromo-4-[4-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine
CID 168273116
1-(9-Methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one
CID 171342386
1-(9-Methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one
CID 171349526
N-[2-fluoro-4-methoxy-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 178313117
N-(2-methoxyphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 175832975
N-(1-ethyl-1H-indol-3-yl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 16803741
1-(4-bromophenyl)-N-(2-methoxyphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
CID 16810863

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea?
The IUPAC name of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea (CID 11691242) is 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea?
The canonical SMILES for 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea is COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1.
What is the InChIKey of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea?
The InChIKey is ZXBFYBLSJMEBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/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-(5-bromo-2-methoxyphenyl)urea?
1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea has a molecular weight of 466.34 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea is sourced from PubChem (CID 11691242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).