5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one

C30H28N4O3 — CID 45482469

IUPAC5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one
SMILESCc1cc(C2C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)oc1C
InChIInChI=1S/C30H28N4O3/c1-17-9-28(37-18(17)2)29-25-12-19(7-8-27(25)34-30(29)35)20-11-23(15-32-13-20)36-16-22(31)10-21-14-33-26-6-4-3-5-24(21)26/h3-9,11-15,22,29,33H,10,16,31H2,1-2H3,(H,34,35)/t22-,29?/m0/s1
InChIKeyDLZWCMAHCZVYJE-RBQQCVMASA-N
MW492.58 g/mol
LogP5.47
Rot. Bonds7

About 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one

5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one (PubChem CID 45482469) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one
PubChem CID45482469
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one
SMILESCc1cc(C2C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)oc1C
InChIInChI=1S/C30H28N4O3/c1-17-9-28(37-18(17)2)29-25-12-19(7-8-27(25)34-30(29)35)20-11-23(15-32-13-20)36-16-22(31)10-21-14-33-26-6-4-3-5-24(21)26/h3-9,11-15,22,29,33H,10,16,31H2,1-2H3,(H,34,35)/t22-,29?/m0/s1
InChIKeyDLZWCMAHCZVYJE-RBQQCVMASA-N
XLogP5.47
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one?
The IUPAC name of 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one (CID 45482469) is 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one is Cc1cc(C2C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)oc1C.
What is the InChIKey of 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one?
The InChIKey is DLZWCMAHCZVYJE-RBQQCVMASA-N. The full InChI is InChI=1S/C30H28N4O3/c1-17-9-28(37-18(17)2)29-25-12-19(7-8-27(25)34-30(29)35)20-11-23(15-32-13-20)36-16-22(31)10-21-14-33-26-6-4-3-5-24(21)26/h3-9,11-15,22,29,33H,10,16,31H2,1-2H3,(H,34,35)/t22-,29?/m0/s1.
What are the key properties of 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one?
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one has a molecular weight of 492.58 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(4,5-dimethylfuran-2-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 45482469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).