(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one

C28H24N6O2 — CID 23647565

IUPAC(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ncc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H24N6O2/c29-20(9-19-14-33-25-4-2-1-3-22(19)25)16-36-21-10-18(13-30-15-21)17-5-6-26-23(11-17)24(28(35)34-26)12-27-31-7-8-32-27/h1-8,10-15,20,33H,9,16,29H2,(H,31,32)(H,34,35)/b24-12-/t20-/m0/s1
InChIKeySNYRMIWMMBLNDY-QMFCMINHSA-N
MW476.54 g/mol
LogP4.39
Rot. Bonds7

About (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 23647565) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
PubChem CID23647565
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ncc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H24N6O2/c29-20(9-19-14-33-25-4-2-1-3-22(19)25)16-36-21-10-18(13-30-15-21)17-5-6-26-23(11-17)24(28(35)34-26)12-27-31-7-8-32-27/h1-8,10-15,20,33H,9,16,29H2,(H,31,32)(H,34,35)/b24-12-/t20-/m0/s1
InChIKeySNYRMIWMMBLNDY-QMFCMINHSA-N
XLogP4.39
TPSA121.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one (CID 23647565) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-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-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one is N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ncc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is SNYRMIWMMBLNDY-QMFCMINHSA-N. The full InChI is InChI=1S/C28H24N6O2/c29-20(9-19-14-33-25-4-2-1-3-22(19)25)16-36-21-10-18(13-30-15-21)17-5-6-26-23(11-17)24(28(35)34-26)12-27-31-7-8-32-27/h1-8,10-15,20,33H,9,16,29H2,(H,31,32)(H,34,35)/b24-12-/t20-/m0/s1.
What are the key properties of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one?
(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 476.54 g/mol, XLogP of 4.39, 7 rotatable bonds, 4 hydrogen bond donors, and 5 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-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 23647565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).