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

C28H26N4O2 — CID 23647556

IUPAC(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(cyclopropylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H26N4O2/c29-21(10-20-14-31-26-4-2-1-3-23(20)26)16-34-22-11-19(13-30-15-22)18-7-8-27-24(12-18)25(28(33)32-27)9-17-5-6-17/h1-4,7-9,11-15,17,21,31H,5-6,10,16,29H2,(H,32,33)/b25-9-/t21-/m0/s1
InChIKeyNCPIWDKRXYPPHJ-ZWJWCZNUSA-N
MW450.54 g/mol
LogP4.92
Rot. Bonds7

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

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(cyclopropylmethylidene)-1H-indol-2-one (PubChem CID 23647556) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(cyclopropylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(cyclopropylmethylidene)-1H-indol-2-one
PubChem CID23647556
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(cyclopropylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H26N4O2/c29-21(10-20-14-31-26-4-2-1-3-23(20)26)16-34-22-11-19(13-30-15-22)18-7-8-27-24(12-18)25(28(33)32-27)9-17-5-6-17/h1-4,7-9,11-15,17,21,31H,5-6,10,16,29H2,(H,32,33)/b25-9-/t21-/m0/s1
InChIKeyNCPIWDKRXYPPHJ-ZWJWCZNUSA-N
XLogP4.92
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(cyclopropylmethylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(cyclopropylmethylidene)-1H-indol-2-one (CID 23647556) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(cyclopropylmethylidene)-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-(cyclopropylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(cyclopropylmethylidene)-1H-indol-2-one is N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/C2CC2)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-(cyclopropylmethylidene)-1H-indol-2-one?
The InChIKey is NCPIWDKRXYPPHJ-ZWJWCZNUSA-N. The full InChI is InChI=1S/C28H26N4O2/c29-21(10-20-14-31-26-4-2-1-3-23(20)26)16-34-22-11-19(13-30-15-22)18-7-8-27-24(12-18)25(28(33)32-27)9-17-5-6-17/h1-4,7-9,11-15,17,21,31H,5-6,10,16,29H2,(H,32,33)/b25-9-/t21-/m0/s1.
What are the key properties of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(cyclopropylmethylidene)-1H-indol-2-one?
(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(cyclopropylmethylidene)-1H-indol-2-one has a molecular weight of 450.54 g/mol, XLogP of 4.92, 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-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(cyclopropylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 23647556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).