[1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid

C30H28N4O3 — CID 22607510

IUPAC[1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid
SMILESO=C(O)NC(COc1cncc(-c2ccc(CNc3ccccc3)cc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H28N4O3/c35-30(36)34-26(14-24-18-33-29-9-5-4-8-28(24)29)20-37-27-15-23(17-31-19-27)22-12-10-21(11-13-22)16-32-25-6-2-1-3-7-25/h1-13,15,17-19,26,32-34H,14,16,20H2,(H,35,36)
InChIKeyRVWQOCBYIKDBDI-UHFFFAOYSA-N
MW492.58 g/mol
LogP6.10
Rot. Bonds10

About [1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid

[1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid (PubChem CID 22607510) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is [1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid
PubChem CID22607510
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name[1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid
SMILESO=C(O)NC(COc1cncc(-c2ccc(CNc3ccccc3)cc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H28N4O3/c35-30(36)34-26(14-24-18-33-29-9-5-4-8-28(24)29)20-37-27-15-23(17-31-19-27)22-12-10-21(11-13-22)16-32-25-6-2-1-3-7-25/h1-13,15,17-19,26,32-34H,14,16,20H2,(H,35,36)
InChIKeyRVWQOCBYIKDBDI-UHFFFAOYSA-N
XLogP6.10
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]benzoic acid
CID 22607536
(2S)-1-[[5-(2H-benzotriazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 20744785
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
CID 10172943
[[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate
CID 173227110
N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide
CID 22607282
tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid
CID 69453209
(2R)-1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine
CID 10194205
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1,3-dihydroindol-2-one
CID 10237631
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1H-indole-2,3-dione
CID 23647542
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 23647541
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
CID 23647587
5-[5-[2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2,3-dihydroisoindol-1-one
CID 22607306

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid?
The IUPAC name of [1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid (CID 22607510) is [1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid?
The canonical SMILES for [1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid is O=C(O)NC(COc1cncc(-c2ccc(CNc3ccccc3)cc2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of [1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid?
The InChIKey is RVWQOCBYIKDBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c35-30(36)34-26(14-24-18-33-29-9-5-4-8-28(24)29)20-37-27-15-23(17-31-19-27)22-12-10-21(11-13-22)16-32-25-6-2-1-3-7-25/h1-13,15,17-19,26,32-34H,14,16,20H2,(H,35,36).
What are the key properties of [1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid?
[1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid has a molecular weight of 492.58 g/mol, XLogP of 6.10, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid is sourced from PubChem (CID 22607510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).