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

C29H29N5O2 — CID 23647561

IUPAC(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyrrolidin-2-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/C2CCCN2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H29N5O2/c30-21(10-20-15-33-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(35)34-28)13-22-4-3-9-32-22/h1-2,5-8,11-16,21-22,32-33H,3-4,9-10,17,30H2,(H,34,35)/b26-13-/t21-,22?/m0/s1
InChIKeyGYPFQZVHONCAQV-OBXVQJFRSA-N
MW479.58 g/mol
LogP4.27
Rot. Bonds7

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

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyrrolidin-2-ylmethylidene)-1H-indol-2-one (PubChem CID 23647561) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyrrolidin-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-(pyrrolidin-2-ylmethylidene)-1H-indol-2-one
PubChem CID23647561
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyrrolidin-2-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/C2CCCN2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H29N5O2/c30-21(10-20-15-33-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(35)34-28)13-22-4-3-9-32-22/h1-2,5-8,11-16,21-22,32-33H,3-4,9-10,17,30H2,(H,34,35)/b26-13-/t21-,22?/m0/s1
InChIKeyGYPFQZVHONCAQV-OBXVQJFRSA-N
XLogP4.27
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.27
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-(pyrrolidin-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-(pyrrolidin-2-ylmethylidene)-1H-indol-2-one (CID 23647561) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-2-ylmethylidene)-1H-indol-2-one is N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/C2CCCN2)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-(pyrrolidin-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is GYPFQZVHONCAQV-OBXVQJFRSA-N. The full InChI is InChI=1S/C29H29N5O2/c30-21(10-20-15-33-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(35)34-28)13-22-4-3-9-32-22/h1-2,5-8,11-16,21-22,32-33H,3-4,9-10,17,30H2,(H,34,35)/b26-13-/t21-,22?/m0/s1.
What are the key properties of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyrrolidin-2-ylmethylidene)-1H-indol-2-one?
(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyrrolidin-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 479.58 g/mol, XLogP of 4.27, 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-(pyrrolidin-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 23647561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).