(3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

C27H24N4O2 — CID 16731836

IUPAC(3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1
InChIInChI=1S/C27H24N4O2/c28-21(11-18-5-2-1-3-6-18)17-33-23-12-20(15-29-16-23)19-8-9-26-24(13-19)25(27(32)31-26)14-22-7-4-10-30-22/h1-10,12-16,21,30H,11,17,28H2,(H,31,32)/b25-14-/t21-/m0/s1
InChIKeyNWMPVMMGSHXANZ-RWFYVVHNSA-N
MW436.52 g/mol
LogP4.52
Rot. Bonds7

About (3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

(3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 16731836) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
PubChem CID16731836
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name(3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1
InChIInChI=1S/C27H24N4O2/c28-21(11-18-5-2-1-3-6-18)17-33-23-12-20(15-29-16-23)19-8-9-26-24(13-19)25(27(32)31-26)14-22-7-4-10-30-22/h1-10,12-16,21,30H,11,17,28H2,(H,31,32)/b25-14-/t21-/m0/s1
InChIKeyNWMPVMMGSHXANZ-RWFYVVHNSA-N
XLogP4.52
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2s)-1-{[6-Furan-3-Yl-5-(3-Methyl-2h-Indazol-5-Yl)pyridin-3-Yl]oxy}-3-(1h-Indol-3-Yl)propan-2-Amine
CID 46225540
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724
3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(pyridin-4-yl)quinoline
CID 10150682
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2,3-dihydro-1H-indol-2-one
CID 10237631
5-{5-[(S)-2-Amino-3-(1h-Indol-3-Yl)-Propoxyl]-Pyridin-3-Yl}-3-[1-(1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One
CID 10310919
5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-2,3-dihydro-1H-indol-2-one
CID 16731843
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2,3-dihydro-1H-indole-2,3-dione
CID 23647542
6-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-1,3-benzoxazol-2(3H)-one
CID 23647547
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-2,3-dihydro-1H-indol-2-one
CID 23647551
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-ethyl-2,3-dihydro-1H-indol-2-one
CID 23647552
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-(propan-2-ylidene)-2,3-dihydro-1H-indol-2-one
CID 23647554
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one
CID 23647555

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (CID 16731836) is (3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1.
What is the InChIKey of (3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is NWMPVMMGSHXANZ-RWFYVVHNSA-N. The full InChI is InChI=1S/C27H24N4O2/c28-21(11-18-5-2-1-3-6-18)17-33-23-12-20(15-29-16-23)19-8-9-26-24(13-19)25(27(32)31-26)14-22-7-4-10-30-22/h1-10,12-16,21,30H,11,17,28H2,(H,31,32)/b25-14-/t21-/m0/s1.
What are the key properties of (3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
(3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 436.52 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 16731836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).