(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

C33H33N5O2 — CID 23647566

IUPAC(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)c1C
InChIInChI=1S/C33H33N5O2/c1-4-26-19(2)32(37-20(26)3)14-29-28-13-21(9-10-31(28)38-33(29)39)22-12-25(17-35-15-22)40-18-24(34)11-23-16-36-30-8-6-5-7-27(23)30/h5-10,12-17,24,36-37H,4,11,18,34H2,1-3H3,(H,38,39)/b29-14-/t24-/m0/s1
InChIKeyXEKPHKVKOGKVNU-MZSCTZEFSA-N
MW531.66 g/mol
LogP6.18
Rot. Bonds8

About (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 23647566) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID23647566
Molecular FormulaC33H33N5O2
Molecular Weight531.66 g/mol
Exact Mass531.26
IUPAC Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)c1C
InChIInChI=1S/C33H33N5O2/c1-4-26-19(2)32(37-20(26)3)14-29-28-13-21(9-10-31(28)38-33(29)39)22-12-25(17-35-15-22)40-18-24(34)11-23-16-36-30-8-6-5-7-27(23)30/h5-10,12-17,24,36-37H,4,11,18,34H2,1-3H3,(H,38,39)/b29-14-/t24-/m0/s1
InChIKeyXEKPHKVKOGKVNU-MZSCTZEFSA-N
XLogP6.18
TPSA108.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (CID 23647566) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is CCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)c1C.
What is the InChIKey of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is XEKPHKVKOGKVNU-MZSCTZEFSA-N. The full InChI is InChI=1S/C33H33N5O2/c1-4-26-19(2)32(37-20(26)3)14-29-28-13-21(9-10-31(28)38-33(29)39)22-12-25(17-35-15-22)40-18-24(34)11-23-16-36-30-8-6-5-7-27(23)30/h5-10,12-17,24,36-37H,4,11,18,34H2,1-3H3,(H,38,39)/b29-14-/t24-/m0/s1.
What are the key properties of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 531.66 g/mol, XLogP of 6.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 23647566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).