1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea

C23H23N5O3 — CID 87073742

IUPAC1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea
SMILES[2H]C([2H])([2H])Oc1ccc(OC([2H])([2H])[2H])c(NC(=O)Nc2cccc3[nH]c(C([2H])([2H])c4ccnc(N)c4)cc23)c1
InChIInChI=1S/C23H23N5O3/c1-30-16-6-7-21(31-2)20(13-16)28-23(29)27-19-5-3-4-18-17(19)12-15(26-18)10-14-8-9-25-22(24)11-14/h3-9,11-13,26H,10H2,1-2H3,(H2,24,25)(H2,27,28,29)/i1D3,2D3,10D2
InChIKeyLVIVCEYTIOYSNW-YXDKRSHTSA-N
MW425.52 g/mol
LogP4.40
Rot. Bonds8

About 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea

1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea (PubChem CID 87073742) has the molecular formula C23H23N5O3 and a molecular weight of 425.52 g/mol. Its IUPAC name is 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea
PubChem CID87073742
Molecular FormulaC23H23N5O3
Molecular Weight425.52 g/mol
Exact Mass425.23
IUPAC Name1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea
SMILES[2H]C([2H])([2H])Oc1ccc(OC([2H])([2H])[2H])c(NC(=O)Nc2cccc3[nH]c(C([2H])([2H])c4ccnc(N)c4)cc23)c1
InChIInChI=1S/C23H23N5O3/c1-30-16-6-7-21(31-2)20(13-16)28-23(29)27-19-5-3-4-18-17(19)12-15(26-18)10-14-8-9-25-22(24)11-14/h3-9,11-13,26H,10H2,1-2H3,(H2,24,25)(H2,27,28,29)/i1D3,2D3,10D2
InChIKeyLVIVCEYTIOYSNW-YXDKRSHTSA-N
XLogP4.40
TPSA114.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea
CID 87073768
1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea
CID 87073421
1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea
CID 87073496
1-(2,5-dimethoxyphenyl)-3-(2-pyridin-3-yl-1H-indol-3-yl)urea
CID 46386711
1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]urea
CID 53114266
1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea
CID 136562007
1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea
CID 11627218
1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea
CID 87073652
1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea
CID 163654484
6-amino-N-(2,5-dimethoxyphenyl)pyridine-2-carboxamide
CID 62241119
1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea
CID 46386755
N-(2,5-dimethoxyphenyl)-2-methyl-1H-indole-3-carboxamide
CID 110762508

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea?
The IUPAC name of 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea (CID 87073742) is 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea is [2H]C([2H])([2H])Oc1ccc(OC([2H])([2H])[2H])c(NC(=O)Nc2cccc3[nH]c(C([2H])([2H])c4ccnc(N)c4)cc23)c1.
What is the InChIKey of 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea?
The InChIKey is LVIVCEYTIOYSNW-YXDKRSHTSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-30-16-6-7-21(31-2)20(13-16)28-23(29)27-19-5-3-4-18-17(19)12-15(26-18)10-14-8-9-25-22(24)11-14/h3-9,11-13,26H,10H2,1-2H3,(H2,24,25)(H2,27,28,29)/i1D3,2D3,10D2.
What are the key properties of 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea?
1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea has a molecular weight of 425.52 g/mol, XLogP of 4.40, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea is sourced from PubChem (CID 87073742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).