1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea

C23H20N6O2 — CID 136961427

IUPAC1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)c2ccc3[nH]c(-c4n[nH]c5ccccc45)cc3n2)cc1
InChIInChI=1S/C23H20N6O2/c1-29(23(30)24-14-7-9-15(31-2)10-8-14)21-12-11-18-19(26-21)13-20(25-18)22-16-5-3-4-6-17(16)27-28-22/h3-13,25H,1-2H3,(H,24,30)(H,27,28)
InChIKeyZMLJLBBXKZCMJP-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.78
Rot. Bonds4

About 1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea

1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 136961427) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea
PubChem CID136961427
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)c2ccc3[nH]c(-c4n[nH]c5ccccc45)cc3n2)cc1
InChIInChI=1S/C23H20N6O2/c1-29(23(30)24-14-7-9-15(31-2)10-8-14)21-12-11-18-19(26-21)13-20(25-18)22-16-5-3-4-6-17(16)27-28-22/h3-13,25H,1-2H3,(H,24,30)(H,27,28)
InChIKeyZMLJLBBXKZCMJP-UHFFFAOYSA-N
XLogP4.78
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 89536143
4-[4-(4-methoxyphenyl)piperazino]-5H-pyrimido[5,4-b]indole
CID 1475855
N4-(4-methoxyphenyl)-N4-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine
CID 25233117
6-(1H-indazol-6-yl)-N-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473273
N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 68290829
N-(4-methoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 68290849
1-[3-[(2-methoxy-11H-indolo[3,2-c]quinolin-6-yl)amino]propyl]-3-phenylurea
CID 90676204
2-(5-methoxy-1H-indazol-3-yl)-5-(4-(piperidin-1-yl)piperidin-1-yl)-1H-benzo[d]imidazole
CID 135820360
1-[(2-methoxyphenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044826
1-[3-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92044901
1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044906
1-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92044915

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea (CID 136961427) is 1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)c2ccc3[nH]c(-c4n[nH]c5ccccc45)cc3n2)cc1.
What is the InChIKey of 1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea?
The InChIKey is ZMLJLBBXKZCMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-29(23(30)24-14-7-9-15(31-2)10-8-14)21-12-11-18-19(26-21)13-20(25-18)22-16-5-3-4-6-17(16)27-28-22/h3-13,25H,1-2H3,(H,24,30)(H,27,28).
What are the key properties of 1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea?
1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 412.45 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 136961427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).